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

ID: ALA2334114

Chembl Id: CHEMBL2334114

PubChem CID: 71575615

Max Phase: Preclinical

Molecular Formula: C15H10N6O2

Molecular Weight: 306.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H10N6O2/c16-14-12-4-2-1-3-11(12)13-15(17-14)19-20(18-13)9-5-7-10(8-6-9)21(22)23/h1-8H,(H2,16,17,19)

Standard InChI Key:  RHSLWFHFYZAZRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2334114

   2-(4-Nitrophenyl)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: 306.29

Molecular Weight (Monoisotopic): 306.0865

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 113.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 3.12

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.14

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