2-Hydroxy-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: ALA3717398

Chembl Id: CHEMBL3717398

PubChem CID: 70925736

Max Phase: Preclinical

Molecular Formula: C18H13N7O2

Molecular Weight: 359.35

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  RNTYUMMXISINBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717398

   5-(6-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: -1.28

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