SID26663758

ID: ALA1587891

Chembl Id: CHEMBL1587891

PubChem CID: 1422604

Max Phase: Preclinical

Molecular Formula: C23H15N5O2

Molecular Weight: 393.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)c1

Standard InChI:  InChI=1S/C23H15N5O2/c29-28(30)19-13-7-12-18(14-19)20-15-27-23(24-20)25-21(16-8-3-1-4-9-16)22(26-27)17-10-5-2-6-11-17/h1-15H

Standard InChI Key:  LARFSQLRRJKLFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1587891

   6-(3-Nitrophenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine

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: 393.41

Molecular Weight (Monoisotopic): 393.1226

AlogP: 5.03

#Rotatable Bonds: 4

Polar Surface Area: 86.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays