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

ID: ALA3715461

Chembl Id: CHEMBL3715461

PubChem CID: 70925459

Max Phase: Preclinical

Molecular Formula: C20H13N5O2

Molecular Weight: 355.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(-c3ncco3)cc2)[nH]c2c(-c3ccccn3)cnn12

Standard InChI:  InChI=1S/C20H13N5O2/c26-18-11-17(13-4-6-14(7-5-13)20-22-9-10-27-20)24-19-15(12-23-25(18)19)16-3-1-2-8-21-16/h1-12,24H

Standard InChI Key:  AIBMQMQAZAZRFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715461

   5-[4-(1,3-oxazol-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: 355.36

Molecular Weight (Monoisotopic): 355.1069

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 89.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.91

CX Basic pKa: 3.20

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.20

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