General Information of Drug (ID: DMFLDPU)

Drug Name
(Z)-2,6-diisopropyl-N-phenyloctadec-9-enamide
Synonyms CHEMBL272675
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) 441.7
Logarithm of the Partition Coefficient (xlogp) 11
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C30H51NO
IUPAC Name
(Z)-N-phenyl-2,6-di(propan-2-yl)octadec-9-enamide
Canonical SMILES
CCCCCCCC/C=C\\CCC(CCCC(C(C)C)C(=O)NC1=CC=CC=C1)C(C)C
InChI
InChI=1S/C30H51NO/c1-6-7-8-9-10-11-12-13-14-16-20-27(25(2)3)21-19-24-29(26(4)5)30(32)31-28-22-17-15-18-23-28/h13-15,17-18,22-23,25-27,29H,6-12,16,19-21,24H2,1-5H3,(H,31,32)/b14-13-
InChIKey
HUQXXTSZFWLRDE-YPKPFQOOSA-N
Cross-matching ID
PubChem CID
44457420
TTD ID
D0T9RD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetoacetyl-CoA thiolase (ACAT1) TTK3C21 THIL_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
Acetoacetyl-CoA thiolase (ACAT1) DTT ACAT1 4.99E-05 0.73 1.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Biphenyl versus phenylpyridazine derivatives: the role of the heterocycle in a series of acyl-CoA:cholesterol acyl transferase inhibitors. J Med Chem. 2008 Mar 13;51(5):1474-7.