Details of the Drug

General Information of Drug (ID: DM63BI9)

Drug Name

3-(6-Bromo-naphthalen-2-yl)-pyridine

Synonyms

3-(6-bromonaphthalen-2-yl)pyridine; BDBM8907; SCHEMBL4499954; CHEMBL193534; 3-(6-bromo-2-naphthyl)pyridine; Pyridine-substituted naphthalene 4

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)

284.15

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H10BrN
IUPAC Name: 3-(6-bromonaphthalen-2-yl)pyridine
Canonical SMILES: C1=CC(=CN=C1)C2=CC3=C(C=C2)C=C(C=C3)Br
InChI: InChI=1S/C15H10BrN/c16-15-6-5-11-8-12(3-4-13(11)9-15)14-2-1-7-17-10-14/h1-10H
InChIKey: MAIJPIYXFRLIEK-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	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.