2-Hydroxy-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: ALA3716493

Chembl Id: CHEMBL3716493

PubChem CID: 70925559

Max Phase: Preclinical

Molecular Formula: C18H13N7O2

Molecular Weight: 359.35

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  YVEASVFQBNZWRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716493

   5-(4-methyl-2H-benzotriazol-5-yl)-3-pyridin-2-yl-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione

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: 2.04

#Rotatable Bonds: 2

Polar Surface Area: 124.85

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.09

CX Basic pKa: 2.32

CX LogP: 2.24

CX LogD: 0.67

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.11

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