SID103904675

ID: ALA1997759

PubChem CID: 46435372

Max Phase: Preclinical

Molecular Formula: C20H16N4O2

Molecular Weight: 344.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1

Standard InChI:  InChI=1S/C20H16N4O2/c1-26-16-9-5-8-15(12-16)23-20(25)17-13-22-24-18(10-11-21-19(17)24)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,25)

Standard InChI Key:  PMYGRZOHSCYHIR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.1536    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2 20  1  0
  2 26  1  0
  3  4  1  0
  3  7  1  0
  3  9  1  0
  4 10  2  0
  5  7  1  0
  5 14  2  0
  6 11  1  0
  6 15  1  0
  7  8  2  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  2  0
 12 16  2  0
 12 17  1  0
 13 14  1  0
 15 18  2  0
 15 19  1  0
 16 21  1  0
 17 22  2  0
 18 20  1  0
 19 24  2  0
 20 25  2  0
 21 23  2  0
 22 23  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1997759

   N-(3-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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: 344.37

Molecular Weight (Monoisotopic): 344.1273

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 0.32

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays