2-Benzyl-3,5-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

ID: ALA3717376

PubChem CID: 6456508

Max Phase: Preclinical

Molecular Formula: C25H19N3O

Molecular Weight: 377.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12

Standard InChI:  InChI=1S/C25H19N3O/c29-23-17-21(19-12-6-2-7-13-19)26-25-24(20-14-8-3-9-15-20)22(27-28(23)25)16-18-10-4-1-5-11-18/h1-15,17,26H,16H2

Standard InChI Key:  SNTILYGOIGSXJU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -3.0405    0.0000 C   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
    1.4624   -5.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  1  0
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  3  4  1  0
  5  6  1  0
  6  7  2  0
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  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
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 15 10  1  0
  1 16  2  0
  3 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3717376

   2-benzyl-3,5-diphenyl-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: 377.45

Molecular Weight (Monoisotopic): 377.1528

AlogP: 4.95

#Rotatable Bonds: 4

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.17

CX Basic pKa: 1.20

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.70

References

1.  (2012)  Heterocyclic compounds for the inhibition of pask, 

2.  (2012)  Heterocyclic compounds for the inhibition of pask, 

3.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data