Details of the Drug

General Information of Drug (ID: DMBMJC5)

Drug Name

4-(2-oxohexadecanamido)butanoic acid

Synonyms

4-(2-oxohexadecanamido)butanoic acid; CHEMBL95190; SCHEMBL1877382; ZINC36310606; BDBM50149408; 4-(2-Oxo-hexadecanoylamino)-butyric acid; 4-[(1,2-Dioxohexadecyl)amino]butanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

355.5

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H37NO4
IUPAC Name: 4-(2-oxohexadecanoylamino)butanoic acid
Canonical SMILES: CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)O
InChI: InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)20(25)21-17-14-16-19(23)24/h2-17H2,1H3,(H,21,25)(H,23,24)
InChIKey: GCTDVJHSYNCJRN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9906670
TTD ID: D03NYE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytosolic phospholipase A2 (GIVA cPLA2)	TTT1JVS	PA24A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of Ecopladib, an indole inhibitor of cytosolic phospholipase A2alpha. J Med Chem. 2007 Mar 22;50(6):1380-400.