Details of the Drug

General Information of Drug (ID: DMAJHXO)

Drug Name

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

Synonyms

3-(6-methoxy-3,4-dihydronaphthalen-2-yl)pyridine; CHEMBL206351; Dihydronaphthalene 4; AC1O70H9; SCHEMBL4504105; BDBM8891

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: 3-(6-methoxy-3,4-dihydronaphthalen-2-yl)pyridine
Canonical SMILES: COC1=CC2=C(C=C1)C=C(CC2)C3=CN=CC=C3
InChI: InChI=1S/C16H15NO/c1-18-16-7-6-12-9-13(4-5-14(12)10-16)15-3-2-8-17-11-15/h2-3,6-11H,4-5H2,1H3
InChIKey: WUTGTMFGCHNUET-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	[2]
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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.
2	Overcoming undesirable CYP1A2 inhibition of pyridylnaphthalene-type aldosterone synthase inhibitors: influence of heteroaryl derivatization on pote... J Med Chem. 2008 Aug 28;51(16):5064-74.