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

ID: ALA3716017

Chembl Id: CHEMBL3716017

PubChem CID: 70925497

Max Phase: Preclinical

Molecular Formula: C18H14N8O

Molecular Weight: 358.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12

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

Standard InChI Key:  LKSNGEJAYVSWFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716017

   2-amino-5-(4-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: 8.90

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: -1.15

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