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

ID: ALA3718833

PubChem CID: 70925679

Max Phase: Preclinical

Molecular Formula: C19H14N4O3

Molecular Weight: 346.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1

Standard InChI:  InChI=1S/C19H14N4O3/c1-11-18(13-4-2-3-7-20-13)19-21-14(9-17(24)23(19)22-11)12-5-6-15-16(8-12)26-10-25-15/h2-9,21H,10H2,1H3

Standard InChI Key:  VZTUFVJCFFAAOI-UHFFFAOYSA-N

Molfile:  

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    3.6221   -3.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9066   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -5.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304   -5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404   -3.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
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  8 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3718833

   5-(1,3-benzodioxol-5-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: 346.35

Molecular Weight (Monoisotopic): 346.1066

AlogP: 2.79

#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: 10.97

CX Basic pKa: 2.89

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.02

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