Details of the Drug

General Information of Drug (ID: DM4RGCX)

Drug Name

Octanoic acid biphenyl-2-ylamide

Synonyms

CHEMBL408322; octanoic acid biphenyl-2-ylamide; SCHEMBL15472053

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

295.4

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C20H25NO
IUPAC Name: N-(2-phenylphenyl)octanamide
Canonical SMILES: CCCCCCCC(=O)NC1=CC=CC=C1C2=CC=CC=C2
InChI: InChI=1S/C20H25NO/c1-2-3-4-5-9-16-20(22)21-19-15-11-10-14-18(19)17-12-7-6-8-13-17/h6-8,10-15H,2-5,9,16H2,1H3,(H,21,22)
InChIKey: CLTPDJWVYAJEKC-UHFFFAOYSA-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]

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Molecular Interaction Atlas (MIA)

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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)

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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.