Magnesium valproate | C16H30MgO4 - PubChem https://pubchem.ncbi.nlm.nih.

gov/compound/147515#section=Top

NIH U.S. National Library of Medic ine National Center for Biotechnology Information

Compound Summary for CID 147515

PUBCHEM COMPOUND MAGNESIUM VALPROATE

Magnesium Valproate Cite this Record

Vendors

Pharmacology

Literature

Patents

Bioactivities

PubChem CID: 147515

Magnesium valproate; Magnesium 2-propylpentanoate; 62959-43-7;
Magnesium dipropylacetate; UNII-Q400352CM2; EINECS 263-770-9;
Chemical Names:
More...

Molecular Formula: C16H30MgO4

Molecular Weight: 310.712 g/mol
InChI Key: LKLLHOIUJVEAGU-UHFFFAOYSA-L
UNII: Q400352CM2
Modify Date: 2016-10-01
Create Date: 2005-08-08

Magnesium valproate is a fatty acid with anticonvulsant properties used in the treatment of epilepsy. The mechanisms of its therapeutic
actions are not well understood. It may act by increasing GAMMA-AMINOBUTYRIC ACID levels in the brain or by altering the properties
of voltage dependent sodium channels.
from MeSH

Magnesium Valproate is the magnesium salt of valproic acid (2-propylpentanoic acid) with antiepileptic and potential antineoplastic
activities. Magnesium valproate dissociates in the gastrointestinal tract and is absorbed into the circulation as magnesium ions and
valproic acid ions; valproic acid may inhibit histone deacetylases, inducing tumor cell differentiation, apoptosis, and growth arrest. In
addition, valproic acid exerts an antiepileptic effect, likely by inhibiting enzymes that catabolize the inhibitory neurotransmitter gamma-
aminobutyric acid (GABA) catabolism and so increasing concentrations of GABA in the central nervous system (CNS). The presence
of the magnesium in this agent may contribute to its anticonvulsant activity and sedative properties.
Pharmacology from NCIt

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Magnesium valproate | C16H30MgO4 - PubChem https://pubchem.ncbi.nlm.nih.gov/compound/147515#section=Top

Contents
1 2D Structure
2 3D Conformer
3 Names and Identifiers
4 Chemical and Physical Properties
5 Related Records
6 Chemical Vendors
7 Pharmacology and Biochemistry
8 Literature
9 Patents
10 Biological Test Results
11 Classification
12 Information Sources

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1 2D Structure
Search Download Get Image

Magnify

from PubChem

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2 3D Conformer
3D Conformer of Parent Compound VALPROIC ACID (CID 3121)

Search Download Get Image

Magnify

Show Hydrogens Show Atoms Animate

from PubChem

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3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

magnesium;2-propylpentanoate
from PubChem

3.1.2 InChI
InChI=1S/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
from PubChem

3.1.3 InChI Key

LKLLHOIUJVEAGU-UHFFFAOYSA-L
from PubChem

3.1.4 Canonical SMILES

CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2]
from PubChem

3.2 Molecular Formula

C16H30MgO4
from PubChem

3.3 Other Identifiers

3.3.1 EC Number
263-770-9
from European Chemic als Agency - ECHA

3.3.2 UNII
Q400352CM2
from FDA/SPL Indexing Data

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3.4 Synonyms
3.4.1 MeSH Synonyms
1. 2 Propylpentanoic Acid
2. 2-Propylpentanoic Acid
3. Acetate, Dipropyl
4. Acid, Propylisopropylacetic
5. Acid, Valproic
6. Calcium Valproate
7. Calcium, Valproate
8. Convulsofin
9. Depakene
10. Depakine
3.4.2 Depositor-Supplied Synonyms
1. Magnesium valproate
2. magnesium 2-propylpentanoate
3. 62959-43-7
4. Magnesium dipropylacetate
5. UNII-Q400352CM2
6. EINECS 263-770-9
7. Q400352CM2
8. Pentanoic acid, 2-propyl-, magnesium salt
9. magnesium bis(2-propylpentanoate)
10. MAGNESIUM(2+) ION DIVALPROATE
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11. Depakote 21. Sodiu m, Valproate 31. Vupral
12. Dipropyl Acetate 22. Valproate
13. Divalproex 23. Valproate Calc ium
14. Divalproex Sodiu m 24. Valproate Sodiu m
15. Ergenyl 25. Valproate, Calc ium
16. Magnesium Valproate 26. Valproate, Magnesium
17. Propylisopropylacetic Acid 27. Valproate, Semisodium
18. Semisodium Valproate 28. Valproate, Sodium
19. Sodium Valproate 29. Valproic Acid
20. Sodium, Divalproex 30. Valproic Acid, Sodiu m Salt (2:1)
from MeSH
11. valproate magnesium 21. OR032784
12. AC1L3VC4 22. LS-101862
13. SCHEMBL69794 23. A834120
14. CHEMBL2315212 24. Pentanoic acid,2-propyl-, magnesium salt (2:1)
15. DTXSID0041062 25. I14-6453
16. CTK5B6802
17. LKLLHOIUJVEAGU-UHFFFAOYSA-L
18. AKOS015915509
19. AN-39035
20. LP100449
from PubChem
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4 Chemical and Physical Properties

4.1 Computed Properties

Molecular Weight 310.712 g/mol

Hydrogen Bond Donor Count 0

Hydrogen Bond Acceptor Count 4

Rotatable Bond Count 8

Exact Mass 310.199451 g/mol

Monoisotopic Mass 310.199451 g/mol

Topological Polar Surface Area 80.3 A^2
Heavy Atom Count 21

Formal Charge 0
Comple xity 87.9
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0

Defined Bond Stereocenter Count 0

Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 3

from PubChem

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5 Related Records

5.1 Related Compounds with Annotation

Download

Patents (1)

CTK8J7105

from PubChem

5.2 Parent Compound

Parent Compound VALPROIC ACID (CID 3121)

from PubChem

5.3 Related Compounds

Same Parent, Tautomer 100 records
Same Parent, Connectivity 98 records

Same Parent, Exact 64 records

Mixtures, Components, and
2 records
Neutralized Forms

Similar Compounds 22 records

from PubChem

5.4 Substances

5.4.1 Related Substances

Same 26 records

from PubChem

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5.4.2 Substances by Category

Download

Chemical Vendors (10)

Curation Efforts (7)

Governmental Organizations (2)

Journal Publishers (1)

Research and Development (8)

Subscription Services (4)

Legacy Depositors (2)

from PubChem

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6 Chemical Vendors
Refine/Analyze Download

Vendor/Supplier Purchasable Chemical PubChem SID

ChemFrog 888-842-744 125355025

ChemTik CTK5B6802 162885119

LP100449 254720443
3B_SCI_CORP
OR032784 254070881

IS Chemical Technology I14-6453 92252392

ChemMol 49424292 126685642

Amadis Chemical A834120 131321823

AN PharmaTech AN-39035 223676979

AKos Consulting & Solutions AKOS015915509 152054928

Changzhou Highassay Chemical Co., Ltd my_sub2464 313081396

from PubChem

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7 Pharmacology and Biochemistry

7.1 Pharmacology
Magnesium Valproate is the magnesium salt of valproic acid (2-propylpentanoic acid) with antiepileptic and potential antineoplastic
activities. Magnesium valproate dissociates in the gastrointestinal tract and is absorbed into the circulation as magnesium ions and
valproic acid ions; valproic acid may inhibit histone deacetylases, inducing tumor cell differentiation, apoptosis, and growth arrest. In
addition, valproic acid exerts an antiepileptic effect, likely by inhibiting enzymes that catabolize the inhibitory neurotransmitter gamma-
aminobutyric acid (GABA) catabolism and so increasing concentrations of GABA in the central nervous system (CNS). The presence
of the magnesium in this agent may contribute to its anticonvulsant activity and sedative properties.
from NCIt

7.2 MeSH Pharmacological Classification

Anticonvulsants
Drugs used to prevent SEIZ URES or reduce their severity. See a list of PubChem compounds matching this category.
from MeSH

GABA Agents
Substances used for their pharmacological actions on GABAergic systems. GABAergic agents include agonists, antagonists,
degradation or uptake inhibitors, deple ters, precursors, and modulators of receptor function. See a list of PubChem compounds
matching this category.
from MeSH

Antimanic Agents
Agents that are used to treat bipolar disorders or mania associated with other affective disorders. See a list of PubChem compounds
matching this category.
from MeSH

Enzyme Inhibitors
Compounds or agents that combin e with an enzyme in such a manner as to prevent the normal substrate-enzyme combin ation and
the catalytic reaction. See a list of PubChem compounds matching this category.
from MeSH

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8 Literature

8.1 NLM Curated PubMed Citations

Download

All NLM Curated PubMed Citations

References by MeSH Subheading

administration and dosage classification standards

adverse effects contraindications therapeutic use
agonists economics toxicity
analogs and derivatives history urine
analysis immunology
antagonists and inhibitors isolation and purification
blood metabolism
cerebrospinal fluid pharmacokinetics
chemical synthesis pharmacology
chemistry poisoning

from PubChem

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9 Patents

9.1 Depositor-Supplied Patent Identifiers

Download

1 to 10 of 54 1 2 3 ... 6
Date

Patent ID Date Patent Title

US2015297723 2015-10-22 TOPICAL FORMULATIONS FOR TREATING SKIN CONDITIONS
SUBSTITUTED 2-[2-(PHENYL) ETHYLAMINO] ALKANEAMIDE DERIVATIVES AND THEIR USE AS
US2015157598 2015-06-11
SODIUM AND/OR CALCIUM CHANNEL MODULATORS
SUBSTITUTED 2-[2-(PHENYL) ETHYLAMINO] ALKANEAMIDE DERIVATIVES AND THEIR USE AS
US2015157599 2015-06-11
SODIUM AND/OR CALCIUM CHANNEL MODULATORS

SUBSTITUTED 2-[2-(PHENYL) ETHYLAMINO] ALKANEAMIDE DERIVATIVES AND THEIR USE AS

US2015157600 2015-06-11
SODIUM AND/OR CALCIUM CHANNEL MODULATORS
SUBSTITUTED 2-[2-(PHENYL) ETHYLAMINO] ALKANEAMIDE DERIVATIVES AND THEIR USE AS
US2015157601 2015-06-11
SODIUM AND/OR CALCIUM CHANNEL MODULATORS
SUBSTITUTED 2-[2-(PHENYL) ETHYLAMINO] ALKANEAMIDE DERIVATIVES AND THEIR USE AS
US2015157602 2015-06-11
SODIUM AND/OR CALCIUM CHANNEL MODULATORS
Multi-functional ionic liquid compositions for overcoming polymorphism and imparting improved
US8802596 2014-08-12
properties for active pharmaceutical, biological, nutritional, and energetic ingredients
US2014170157 2014-06-19 METHOD OF SELECTING THERAPEUTIC INDICATIONS
Manufacturing method and apparatus of ultrafine particles having uniform particle size
US8734830 2014-05-27
distribution
US2014088074 2014-03-27 FLUORINATED ARYLALKYLAMINOCARBOXAMIDE DERIVATIVES

from PubChem

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10 Biological Test Results

10.1 BioAssay Results

Refine/Analyze Download

1 to 10 of 12 1 2
Activity

Substance BioAssay
Activity BioAssay Name
SID AID

Unspecified Protective index, ratio of TD50 for Swiss mouse administered 120 mins before test
164142264 724360
to ED50 for Swiss mouse administered 120 mins before test

Unspecified Protective index, ratio of TD50 for Swiss mouse administered 60 mins before test
164142264 724361
to ED50 for Swiss mouse administered 60 mins before test

Unspecified Protective index, ratio of TD50 for Swiss mouse administered 30 mins before test
164142264 724362
to ED50 for Swiss mouse administered 30 mins before test

Unspecified Protective index, ratio of TD50 for Swiss mouse administered 15 mins before test
164142264 724363
to ED50 for Swiss mouse administered 15 mins before test

Unspecified Neurotoxicity in ip dosed Swiss mouse assessed as delay in motor coordin ation
164142264 724364
administered 120 mins before test by chimney test

Unspecified Neurotoxicity in ip dosed Swiss mouse assessed as delay in motor coordin ation
164142264 724365
administered 60 mins before test by chimney test

Unspecified Neurotoxicity in ip dosed Swiss mouse assessed as delay in motor coordin ation
164142264 724366
administered 30 mins before test by chimney test

Unspecified Neurotoxicity in ip dosed Swiss mouse assessed as delay in motor coordin ation
164142264 724367
administered 15 mins before test by chimney test

Unspecified Anticonvulsant activity in ip dosed Swiss mouse assessed as protection against

164142264 724368
maximal electroshock-induced seizure administered 120 mins before test

Unspecified Anticonvulsant activity in ip dosed Swiss mouse assessed as protection against

164142264 724369
maximal electroshock-induced seizure administered 60 mins before test

from PubChem

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11 Classification

11.1 Ontologies

11.1.1 MeSH Tree

Refine/Analyze Download

1 to 1 of 1 List View Tree View

Valproic Acid

from MeSH

11.1.2 WIPO IPC

Refine/Analyze Download

1 to 10 of 154 1 2 3 ... 16 List View Tree View

A61P19/00 - Drugs for skeletal disorders

A61P25/00 - Drugs for disorders of the nervous system

A61P25/08 - Antiepileptics; Anticonvulsants

A61P25/14 - for treating abnormal movements, e.g. chorea, dyskinesia

A61P25/16 - Anti-Parkinson drugs

A61P25/06 - Antimigraine agents

A61P25/18 - Antipsychotics, i.e. neuroleptics; Drugs for mania or schizophrenia

A61P25/22 - Anxiolytics

A61P25/24 - Antidepressants

A61P25/28 - for treating neurodegenerative disorders of the central nervous system, e.g. ...

from WIPO

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12 Information Sources
1. FDA/SPL Indexing Data /source/FDA/SPL Indexing Data
Q400352CM2
http://www.fda.gov/ForIndustry/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/ http://www.fda.gov/ForIndustry
/DataStandards/SubstanceRegistrationSystem-UniqueIngredientIdentifierUNII/

2. European Chemicals Agency - ECHA /source/European Chemicals Agency - ECHA

magnesium 2-propylvalerate
https://echa.europa.eu/ https://echa.europa.eu/

3. NCIt /source/NCIt
Magnesium Valproate
http://ncit.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=NCI_Thesaurus&code=C71156 http://ncit.nci.nih.gov
/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=NCI_Thesaurus&code=C71156

4. PubChem
Data deposited in or computed by PubChem
https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov

5. MeSH /source/MeSH
Valproic Acid
https://www.ncbi.nlm.nih.gov/mesh/68014635 https://www.ncbi.nlm.nih.gov/mesh/68014635
MeSH Tree
http://www.nlm.nih.gov/mesh/meshhome.html http://www.nlm.nih.gov/mesh/meshhome.html
Anticonvulsants
https://www.ncbi.nlm.nih.gov/mesh/68000927 https://www.ncbi.nlm.nih.gov/mesh/68000927
GABA Agents
https://www.ncbi.nlm.nih.gov/mesh/68018682 https://www.ncbi.nlm.nih.gov/mesh/68018682
Antimanic Agents
https://www.ncbi.nlm.nih.gov/mesh/68018692 https://www.ncbi.nlm.nih.gov/mesh/68018692
Enzyme Inhibitors
https://www.ncbi.nlm.nih.gov/mesh/68004791 https://www.ncbi.nlm.nih.gov/mesh/68004791

6. WIPO /source/WIPO
International Patent Classification
http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/

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