Details of the Drug

General Information of Drug (ID: DMXZBQL)

Drug Name

3-(1,2-dihydroacenaphthylen-3-yl)pyridine

Synonyms

acenaphthene derivative A; 3-(1,2-dihydroacenaphthylen-3-yl)pyridine; CHEMBL372747; SCHEMBL4225082

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)

231.29

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H13N
IUPAC Name: 3-(1,2-dihydroacenaphthylen-3-yl)pyridine
Canonical SMILES: C1CC2=C(C=CC3=C2C1=CC=C3)C4=CN=CC=C4
InChI: InChI=1S/C17H13N/c1-3-12-6-8-15(14-5-2-10-18-11-14)16-9-7-13(4-1)17(12)16/h1-6,8,10-11H,7,9H2
InChIKey: CKORXOPHZBFEPV-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	Development and evaluation of a pharmacophore model for inhibitors of aldosterone synthase (CYP11B2). Bioorg Med Chem Lett. 2006 Jan 1;16(1):25-30.