5-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3718977

Chembl Id: CHEMBL3718977

PubChem CID: 70925576

Max Phase: Preclinical

Molecular Formula: C19H12N6O2

Molecular Weight: 356.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(-c3nnco3)cc2)[nH]c2c(-c3ccccn3)cnn12

Standard InChI:  InChI=1S/C19H12N6O2/c26-17-9-16(12-4-6-13(7-5-12)19-24-21-11-27-19)23-18-14(10-22-25(17)18)15-3-1-2-8-20-15/h1-11,23H

Standard InChI Key:  CAVKBKAIOSKDAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718977

   5-[4-(1,3,4-oxadiazol-2-yl)phenyl]-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: 356.35

Molecular Weight (Monoisotopic): 356.1022

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 101.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.91

CX Basic pKa: 3.20

CX LogP: 1.23

CX LogD: 1.22

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.79

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