SID24274839

ID: ALA1604193

PubChem CID: 4642830

Max Phase: Preclinical

Molecular Formula: C27H25N5O3

Molecular Weight: 467.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC

Standard InChI:  InChI=1S/C27H25N5O3/c1-17-23(26(33)29-20-12-8-5-9-13-20)24(19-14-15-21(34-2)22(16-19)35-3)32-27(28-17)30-25(31-32)18-10-6-4-7-11-18/h4-16,24H,1-3H3,(H,29,33)(H,28,30,31)

Standard InChI Key:  YRWDSSCAZDLGSA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -1.2003    3.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    6.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    3.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    3.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    2.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    2.1840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    4.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    6.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903    3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    6.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2 19  1  0
  2 31  1  0
  3 20  1  0
  3 34  1  0
  4  5  1  0
  4  9  1  0
  4 11  1  0
  5 14  2  0
  6 11  1  0
  6 13  1  0
  7 11  2  0
  7 14  1  0
  8 15  1  0
  8 25  1  0
  9 10  1  0
  9 12  1  0
 10 13  2  0
 10 15  1  0
 12 17  2  0
 12 18  1  0
 13 21  1  0
 14 16  1  0
 16 23  2  0
 16 24  1  0
 17 19  1  0
 18 22  2  0
 19 20  2  0
 20 22  1  0
 23 26  1  0
 24 27  2  0
 25 28  2  0
 25 29  1  0
 26 30  2  0
 27 30  1  0
 28 32  1  0
 29 33  2  0
 32 35  2  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604193

   7-(3,4-Dimethoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-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: 467.53

Molecular Weight (Monoisotopic): 467.1957

AlogP: 4.89

#Rotatable Bonds: 6

Polar Surface Area: 90.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.26

CX Basic pKa: 1.96

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays