SID49721831

ID: ALA1307050

PubChem CID: 16446093

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O3S

Molecular Weight: 415.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1

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

Standard InChI Key:  MGUHUZDKJLVYSS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.9519    1.8776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.2276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    5.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    5.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    6.8276    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 24  1  0
 18 25  2  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 21 27  1  0
 24 26  2  0
 25 26  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1307050

   2-benzylsulfonyl-5-chloro-N-(4-ethylphenyl)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: 3.92

#Rotatable Bonds: 6

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: 13.00

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays