Details of the Drug

General Information of Drug (ID: DMP7TK0)

Drug Name
(E)-Octadec-9-enoic acid phenylamide
Synonyms n-phenyloctadec-9-enamide; AC1O0YDP; AC1Q5NBV; SCHEMBL4143904; (E)-N-phenyloctadec-9-enamide; (9E)-N-phenyl-9-octadecenamide
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) 357.6
Logarithm of the Partition Coefficient (xlogp) 8.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C24H39NO
IUPAC Name
(E)-N-phenyloctadec-9-enamide
Canonical SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9+
InChIKey
YPUOCYKJOLQYQS-MDZDMXLPSA-N
Cross-matching ID
PubChem CID
6105762
TTD ID
D0F0JI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acyl-CoA: cholesterol acyltransferase inhibitory activities of fatty acid amides isolated from Mylabris phalerate Pallas. Bioorg Med Chem Lett. 2004 Aug 16;14(16):4277-80.