SID14729123

ID: ALA1447203

Chembl Id: CHEMBL1447203

PubChem CID: 2975800

Max Phase: Preclinical

Molecular Formula: C16H15N5O3

Molecular Weight: 325.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(C)c1

Standard InChI:  InChI=1S/C16H15N5O3/c1-11-8-9-14(12(2)10-11)17-15-16(21(23)24)18-19(20(15)22)13-6-4-3-5-7-13/h3-10,17H,1-2H3

Standard InChI Key:  JMNHNKIYUIGERQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447203

   N-(2,4-dimethylphenyl)-3-hydroxy-5-nitro-2-phenyltriazol-4-imine

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: 325.33

Molecular Weight (Monoisotopic): 325.1175

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 99.93

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays