Details of the Drug

General Information of Drug (ID: DM9ID4T)

Drug Name

7-((1H-imidazol-1-yl)methyl)isoquinoline

Synonyms

CHEMBL298720; isoquinoline 56; BDBM10041; ZINC13808228; 7-[(Imidazol-1-yl)methyl]isoquinoline; 7-(1H-imidazol-1-ylmethyl)isoquinoline

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)

209.25

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H11N3
IUPAC Name: 7-(imidazol-1-ylmethyl)isoquinoline
Canonical SMILES: C1=CC(=CC2=C1C=CN=C2)CN3C=CN=C3
InChI: InChI=1S/C13H11N3/c1-2-12-3-4-14-8-13(12)7-11(1)9-16-6-5-15-10-16/h1-8,10H,9H2
InChIKey: SIZZGSWTNCSETD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.