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]
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
ChEBI ID
CHEMBL95190
TTD ID
D03NYE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.