SID49721938

ID: ALA1363679

PubChem CID: 16446993

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O3S

Molecular Weight: 429.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C)cccc3C)n2)c1

Standard InChI:  InChI=1S/C21H20ClN3O3S/c1-13-6-4-9-16(10-13)12-29(27,28)21-23-11-17(22)19(25-21)20(26)24-18-14(2)7-5-8-15(18)3/h4-11H,12H2,1-3H3,(H,24,26)

Standard InChI Key:  LQANTQXSGUSGAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -4.8129   -0.5476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -2.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -2.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -2.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    0.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -4.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -5.0851    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 27  1  0
 18 22  1  0
 18 28  1  0
 19 23  1  0
 20 25  2  0
 21 24  1  0
 22 24  2  0
 23 26  2  0
 23 29  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1363679

   5-chloranyl-N-(2,6-dimethylphenyl)-2-[(3-methylphenyl)methylsulfonyl]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: 429.93

Molecular Weight (Monoisotopic): 429.0914

AlogP: 4.28

#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: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays