2-(4-Chlorophenyl)-2H-[1,2,3]triazolo[4,5-c]isoquinolin-5(4H)-imine

ID: ALA2334111

Chembl Id: CHEMBL2334111

PubChem CID: 71575612

Max Phase: Preclinical

Molecular Formula: C15H10ClN5

Molecular Weight: 295.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=c1[nH]c2nn(-c3ccc(Cl)cc3)nc2c2ccccc12

Standard InChI:  InChI=1S/C15H10ClN5/c16-9-5-7-10(8-6-9)21-19-13-11-3-1-2-4-12(11)14(17)18-15(13)20-21/h1-8H,(H2,17,18,20)

Standard InChI Key:  QASAHWFJNYDTOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334111

   2-(4-Chlorophenyl)triazolo[4,5-c]isoquinolin-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.73

Molecular Weight (Monoisotopic): 295.0625

AlogP: 3.03

#Rotatable Bonds: 1

Polar Surface Area: 70.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 3.68

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.03

References

1. Fadda AA, Afsah el-SM, Awad RS..  (2013)  Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives.,  60  [PMID:23318903] [10.1016/j.ejmech.2012.11.017]

Source

Source(1):

• Scientific Literature