2-Hydroxy-5-(4-methoxy-1H-benzo[d][1,2,3]triazo1-5-yl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3715091

Chembl Id: CHEMBL3715091

PubChem CID: 70925810

Max Phase: Preclinical

Molecular Formula: C18H13N7O3

Molecular Weight: 375.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12

Standard InChI:  InChI=1S/C18H13N7O3/c1-28-16-9(5-6-11-15(16)22-24-21-11)12-8-13(26)25-17(20-12)14(18(27)23-25)10-4-2-3-7-19-10/h2-8,20H,1H3,(H,23,27)(H,21,22,24)

Standard InChI Key:  YILWFDMQQZYHMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715091

   5-(4-methoxy-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: 375.35

Molecular Weight (Monoisotopic): 375.1080

AlogP: 1.74

#Rotatable Bonds: 3

Polar Surface Area: 134.08

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.09

CX Basic pKa: 2.31

CX LogP: 1.58

CX LogD: -0.01

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.92

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