Details of the Drug

General Information of Drug (ID: DMIM5DL)

Drug Name

6-Pyridin-3-yl-3,4-dihydronaphthalen-2(1H)-one

Synonyms

CHEMBL462093; 6-Pyridin-3-yl-3,4-dihydronaphthalen-2(1H)-one; 2(1H)-Naphthalenone,3,4-dihydro-6-(3-pyridinyl)-; BDBM50273703

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)

223.27

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H13NO
IUPAC Name: 6-pyridin-3-yl-3,4-dihydro-1H-naphthalen-2-one
Canonical SMILES: C1CC2=C(CC1=O)C=CC(=C2)C3=CN=CC=C3
InChI: InChI=1S/C15H13NO/c17-15-6-5-11-8-12(3-4-13(11)9-15)14-2-1-7-16-10-14/h1-4,7-8,10H,5-6,9H2
InChIKey: XMIVJNDWTQQRAQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_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	In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.