2-Amino-5-(6-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3717258

Chembl Id: CHEMBL3717258

PubChem CID: 70925659

Max Phase: Preclinical

Molecular Formula: C18H14N8O

Molecular Weight: 358.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]nnc2cc1-c1cc(=O)n2nc(N)c(-c3ccccn3)c2[nH]1

Standard InChI:  InChI=1S/C18H14N8O/c1-9-6-13-14(23-25-22-13)7-10(9)12-8-15(27)26-18(21-12)16(17(19)24-26)11-4-2-3-5-20-11/h2-8,21H,1H3,(H2,19,24)(H,22,23,25)

Standard InChI Key:  ODNVAJUDVATQDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717258

   2-amino-5-(6-methyl-2H-benzotriazol-5-yl)-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

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: 358.37

Molecular Weight (Monoisotopic): 358.1291

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 130.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.81

CX Basic pKa: 2.59

CX LogP: 1.83

CX LogD: 1.81

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.32

References

1.  (2012)  Heterocyclic compounds for the inhibition of pask, 

2.  (2012)  Heterocyclic compounds for the inhibition of pask, 

Source

Source(1):

• Patent Bioactivity Data