Details of the Drug

General Information of Drug (ID: DMDR20P)

Drug Name

3-(4-methyl-3,4-dihydronaphthalen-2-yl)pyridine

Synonyms

3-(4-methyl-3,4-dihydronaphthalen-2-yl)pyridine; Dihydronaphthalene 9; AC1O70HH; SCHEMBL4507080; CHEMBL206070

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)

221.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C16H15N
IUPAC Name: 3-(4-methyl-3,4-dihydronaphthalen-2-yl)pyridine
Canonical SMILES: CC1CC(=CC2=CC=CC=C12)C3=CN=CC=C3
InChI: InChI=1S/C16H15N/c1-12-9-15(14-6-4-8-17-11-14)10-13-5-2-3-7-16(12)13/h2-8,10-12H,9H2,1H3
InChIKey: HIOBIABFPPEMPT-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	[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.