Details of the Drug

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

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.