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

ID: ALA3715940

Chembl Id: CHEMBL3715940

PubChem CID: 70925436

Max Phase: Preclinical

Molecular Formula: C18H13N7O2

Molecular Weight: 359.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12

Standard InChI:  InChI=1S/C18H13N7O2/c1-27-17-10(5-6-13-16(17)23-24-22-13)14-8-15(26)25-18(21-14)11(9-20-25)12-4-2-3-7-19-12/h2-9,21H,1H3,(H,22,23,24)

Standard InChI Key:  DSKVGEMICDBZJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715940

   5-(4-methoxy-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: 359.35

Molecular Weight (Monoisotopic): 359.1131

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 113.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 3.20

CX LogP: 1.39

CX LogD: 1.37

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.21

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