Details of the Drug

General Information of Drug (ID: DMHB4PA)

Drug Name

3-(1,2-dihydroacenaphthylen-5-yl)pyridine

Synonyms

acenaphthene derivative B; 3-(1,2-dihydroacenaphthylen-5-yl)pyridine; CHEMBL199683

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

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-5-yl)pyridine
Canonical SMILES: C1CC2=CC=C(C3=CC=CC1=C23)C4=CN=CC=C4
InChI: InChI=1S/C17H13N/c1-3-12-6-7-13-8-9-15(16(5-1)17(12)13)14-4-2-10-18-11-14/h1-5,8-11H,6-7H2
InChIKey: BWVFIMXEVGYZOM-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.