Details of the Drug

General Information of Drug (ID: DM67DVU)

Drug Name

3-(5-Chloro-6-methoxy-naphthalen-2-yl)-pyridine

Synonyms

CHEMBL197576; BDBM8910; SCHEMBL4509209; Pyridine-substituted naphthalene 9; ZINC13674461; 3-(5-chloro-6-methoxy-2-naphthyl)pyridine

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)

269.72

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H12ClNO
IUPAC Name: 3-(5-chloro-6-methoxynaphthalen-2-yl)pyridine
Canonical SMILES: COC1=C(C2=C(C=C1)C=C(C=C2)C3=CN=CC=C3)Cl
InChI: InChI=1S/C16H12ClNO/c1-19-15-7-5-12-9-11(4-6-14(12)16(15)17)13-3-2-8-18-10-13/h2-10H,1H3
InChIKey: BMTHOHYTXCPKJC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]
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	Heteroaryl-substituted naphthalenes and structurally modified derivatives: selective inhibitors of CYP11B2 for the treatment of congestive heart fa... J Med Chem. 2005 Oct 20;48(21):6632-42.