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

ID: ALA3715529

Chembl Id: CHEMBL3715529

PubChem CID: 89106278

Max Phase: Preclinical

Molecular Formula: C19H15N5O3

Molecular Weight: 361.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)Oc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1

Standard InChI:  InChI=1S/C19H15N5O3/c1-20-19(26)27-13-7-5-12(6-8-13)16-10-17(25)24-18(23-16)14(11-22-24)15-4-2-3-9-21-15/h2-11,23H,1H3,(H,20,26)

Standard InChI Key:  KMHZFXSIBWWWLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715529

   [4-(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: 361.36

Molecular Weight (Monoisotopic): 361.1175

AlogP: 2.47

#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: 10.96

CX Basic pKa: 3.20

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.17

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