Details of the Drug

General Information of Drug (ID: DM2N3TG)

Drug Name

N-(4'-Isonicotinoylbiphenyl-3-yl)acetamide

Synonyms

CHEMBL1215730; BDBM50324614

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)

302.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H18N2O
IUPAC Name: N-[3-[4-(pyridin-4-ylmethyl)phenyl]phenyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=CC(=C1)C2=CC=C(C=C2)CC3=CC=NC=C3
InChI: InChI=1S/C20H18N2O/c1-15(23)22-20-4-2-3-19(14-20)18-7-5-16(6-8-18)13-17-9-11-21-12-10-17/h2-12,14H,13H2,1H3,(H,22,23)
InChIKey: HURKLDLRCGKBKL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[1]
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	Replacement of imidazolyl by pyridyl in biphenylmethylenes results in selective CYP17 and dual CYP17/CYP11B1 inhibitors for the treatment of prosta... J Med Chem. 2010 Aug 12;53(15):5749-58.