Details of the Drug

General Information of Drug (ID: DMTV753)

Drug Name

6-(4-Methylpyridin-3-yl)-2-naphthonitrile

Synonyms

CHEMBL500665; 6-(4-Methylpyridin-3-yl)-2-naphthonitrile; BDBM50272247

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)

244.29

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H12N2
IUPAC Name: 6-(4-methylpyridin-3-yl)naphthalene-2-carbonitrile
Canonical SMILES: CC1=C(C=NC=C1)C2=CC3=C(C=C2)C=C(C=C3)C#N
InChI: InChI=1S/C17H12N2/c1-12-6-7-19-11-17(12)16-5-4-14-8-13(10-18)2-3-15(14)9-16/h2-9,11H,1H3
InChIKey: BVEDDOVOLJETRX-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]

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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	Overcoming undesirable CYP1A2 inhibition of pyridylnaphthalene-type aldosterone synthase inhibitors: influence of heteroaryl derivatization on pote... J Med Chem. 2008 Aug 28;51(16):5064-74.