5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-methyl-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3714956

PubChem CID: 70925784

Max Phase: Preclinical

Molecular Formula: C20H16N4O3

Molecular Weight: 360.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccn1

Standard InChI:  InChI=1S/C20H16N4O3/c1-12-19(14-4-2-3-7-21-14)20-22-15(11-18(25)24(20)23-12)13-5-6-16-17(10-13)27-9-8-26-16/h2-7,10-11,22H,8-9H2,1H3

Standard InChI Key:  GSOPBMYPRHNYLY-UHFFFAOYSA-N

Molfile:  

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    1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3714956

   5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-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: 360.37

Molecular Weight (Monoisotopic): 360.1222

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 81.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.98

CX Basic pKa: 2.89

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.18

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