SID49722023

ID: ALA1548439

PubChem CID: 16446092

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O3S

Molecular Weight: 415.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

Standard InChI:  InChI=1S/C20H18ClN3O3S/c1-13-7-6-8-14(2)17(13)23-19(25)18-16(21)11-22-20(24-18)28(26,27)12-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,23,25)

Standard InChI Key:  UMOKPOPFCQQFBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.3244   -2.5404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -4.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -3.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -1.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -2.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -4.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -1.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -5.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -5.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -5.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -7.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  3  2  0
  2  4  2  0
  2  9  1  0
  2 13  1  0
  5 12  2  0
  6  9  1  0
  6 10  2  0
  7  9  2  0
  7 14  1  0
  8 12  1  0
  8 15  1  0
 10 11  1  0
 10 12  1  0
 11 14  2  0
 13 16  1  0
 15 17  1  0
 15 18  2  0
 16 19  2  0
 16 20  1  0
 17 21  2  0
 17 24  1  0
 18 22  1  0
 18 25  1  0
 19 26  1  0
 20 27  2  0
 21 23  1  0
 22 23  2  0
 26 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1548439

   2-benzylsulfonyl-5-chloro-N-(2,6-dimethylphenyl)pyrimidine-4-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: 415.90

Molecular Weight (Monoisotopic): 415.0757

AlogP: 3.97

#Rotatable Bonds: 5

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.03

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays