SID49721837

ID: ALA1301371

PubChem CID: 16446369

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O3S

Molecular Weight: 401.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1

Standard InChI:  InChI=1S/C19H16ClN3O3S/c1-13-6-5-9-15(10-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,24)

Standard InChI Key:  IJHGXCWLIPZSQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.5823   -0.7116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -2.3616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -3.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -4.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -4.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -5.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    3.0009    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 16  1  0
 10 11  1  0
 10 12  1  0
 11 14  2  0
 13 15  1  0
 15 17  2  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 22  1  0
 18 23  2  0
 19 21  1  0
 20 24  2  0
 21 25  2  0
 21 27  1  0
 22 26  2  0
 23 26  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1301371

   2-benzylsulfonyl-5-chloro-N-(m-tolyl)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: 401.88

Molecular Weight (Monoisotopic): 401.0601

AlogP: 3.66

#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: 13.04

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays