General Information of Drug (ID: DM8H0ND)

Drug Name
(S)-Methyl 4-(2-oxohexadecanamido)octanoate
Synonyms CHEMBL462361
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) 425.6
Logarithm of the Partition Coefficient (xlogp) 8.2
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H47NO4
IUPAC Name
methyl (4S)-4-(2-oxohexadecanoylamino)octanoate
Canonical SMILES
CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC
InChI
InChI=1S/C25H47NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h22H,4-21H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKey
RFWRXBDBLIGDAF-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
44562672
TTD ID
D0K2PI

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 Structure-activity relationships of natural and non-natural amino acid-based amide and 2-oxoamide inhibitors of human phospholipase A(2) enzymes. Bioorg Med Chem. 2008 Dec 15;16(24):10257-69.