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

ID: ALA3715934

Chembl Id: CHEMBL3715934

PubChem CID: 70925614

Max Phase: Preclinical

Molecular Formula: C19H15N7O2

Molecular Weight: 373.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12

Standard InChI:  InChI=1S/C19H15N7O2/c1-10-16(12-5-3-4-8-20-12)19-21-14(9-15(27)26(19)24-10)11-6-7-13-17(18(11)28-2)23-25-22-13/h3-9,21H,1-2H3,(H,22,23,25)

Standard InChI Key:  ZDQIRQBYCHZKGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715934

   5-(4-methoxy-2H-benzotriazol-5-yl)-2-methyl-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: 373.38

Molecular Weight (Monoisotopic): 373.1287

AlogP: 2.34

#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: 2.89

CX LogP: 1.52

CX LogD: 1.50

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.16

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