Details of the Drug

General Information of Drug (ID: DM3ACVD)

Drug Name

4-(6-methoxy-3,4-dihydronaphthalen-2-yl)pyridine

Synonyms

4-(6-methoxy-3,4-dihydronaphthalen-2-yl)pyridine; Dihydronaphthalene 11; AC1O70HL; SCHEMBL4513739; CHEMBL425054; BDBM8897

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)

237.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H15NO
IUPAC Name: 4-(6-methoxy-3,4-dihydronaphthalen-2-yl)pyridine
Canonical SMILES: COC1=CC2=C(C=C1)C=C(CC2)C3=CC=NC=C3
InChI: InChI=1S/C16H15NO/c1-18-16-5-4-14-10-13(2-3-15(14)11-16)12-6-8-17-9-7-12/h4-11H,2-3H2,1H3
InChIKey: QCWIENOGGDTTEN-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	Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B... J Med Chem. 2006 Apr 6;49(7):2222-31.