SID24834675

ID: ALA1433231

Chembl Id: CHEMBL1433231

PubChem CID: 4298592

Max Phase: Preclinical

Molecular Formula: C15H11N7OS

Molecular Weight: 337.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12

Standard InChI:  InChI=1S/C15H11N7OS/c1-9-5-7-17-14-19-12(21-22(9)14)13(23)20-15-18-11(8-24-15)10-4-2-3-6-16-10/h2-8H,1H3,(H,18,20,23)

Standard InChI Key:  JHCFYDPBUYIETB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1433231

   7-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

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: 337.37

Molecular Weight (Monoisotopic): 337.0746

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 97.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: 1.15

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -2.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays