5-(4-Isopropoxybenzo[d][1,3]dioxol-5-yl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3717352

Chembl Id: CHEMBL3717352

PubChem CID: 70925744

Max Phase: Preclinical

Molecular Formula: C21H18N4O4

Molecular Weight: 390.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2c1OCO2

Standard InChI:  InChI=1S/C21H18N4O4/c1-12(2)29-19-13(6-7-17-20(19)28-11-27-17)16-9-18(26)25-21(24-16)14(10-23-25)15-5-3-4-8-22-15/h3-10,12,24H,11H2,1-2H3

Standard InChI Key:  MXDDJKSFCGSBED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717352

   5-(4-propan-2-yloxy-1,3-benzodioxol-5-yl)-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: 390.40

Molecular Weight (Monoisotopic): 390.1328

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 90.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: 3.20

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.74

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