Details of the Drug

General Information of Drug (ID: DM1325C)

Drug Name

3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine

Synonyms

CHEMBL523196; 3-(3-Benzyl-6-methoxynaphthalen-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)

325.4

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H19NO
IUPAC Name: 3-(3-benzyl-6-methoxynaphthalen-2-yl)pyridine
Canonical SMILES: COC1=CC2=CC(=C(C=C2C=C1)C3=CN=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C23H19NO/c1-25-22-10-9-18-15-23(19-8-5-11-24-16-19)21(13-20(18)14-22)12-17-6-3-2-4-7-17/h2-11,13-16H,12H2,1H3
InChIKey: OXCXOWFIXPOTGG-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.