Details of the Drug

General Information of Drug (ID: DM9S36A)

Drug Name

3-(3-Benzylnaphthalen-2-yl)pyridine

Synonyms

CHEMBL493485; 3-(3-Benzylnaphthalen-2-yl)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): 1

Molecular Weight (mw)

295.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C22H17N
IUPAC Name: 3-(3-benzylnaphthalen-2-yl)pyridine
Canonical SMILES: C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C=C2C4=CN=CC=C4
InChI: InChI=1S/C22H17N/c1-2-7-17(8-3-1)13-21-14-18-9-4-5-10-19(18)15-22(21)20-11-6-12-23-16-20/h1-12,14-16H,13H2
InChIKey: RPMMFOVAHREENB-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	Novel aldosterone synthase inhibitors with extended carbocyclic skeleton by a combined ligand-based and structure-based drug design approach. J Med Chem. 2008 Oct 9;51(19):6138-49.