4-(2-Methyl-7-oxo-3-(pyridin-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-5yl)phenyl methylcarbamate

ID: ALA3715028

Chembl Id: CHEMBL3715028

PubChem CID: 86673178

Max Phase: Preclinical

Molecular Formula: C20H17N5O3

Molecular Weight: 375.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)Oc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)cc1

Standard InChI:  InChI=1S/C20H17N5O3/c1-12-18(15-5-3-4-10-22-15)19-23-16(11-17(26)25(19)24-12)13-6-8-14(9-7-13)28-20(27)21-2/h3-11,23H,1-2H3,(H,21,27)

Standard InChI Key:  RMEAJGSQHORPAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715028

   [4-(2-methyl-7-oxo-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl] N-methylcarbamate

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: 375.39

Molecular Weight (Monoisotopic): 375.1331

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 101.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.99

CX Basic pKa: 2.89

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.13

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