SID124894511

ID: ALA3392349

PubChem CID: 16446365

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O4S

Molecular Weight: 431.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1

Standard InChI:  InChI=1S/C20H18ClN3O4S/c1-2-28-16-10-8-15(9-11-16)23-19(25)18-17(21)12-22-20(24-18)29(26,27)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,23,25)

Standard InChI Key:  BYTBHAUWFZFBBH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.5746   -1.2650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    1.5929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  3  2  0
  2  4  2  0
  2 10  1  0
  2 14  1  0
  5 13  2  0
  6 22  1  0
  6 28  1  0
  7 10  2  0
  7 11  1  0
  8 10  1  0
  8 15  2  0
  9 13  1  0
  9 17  1  0
 11 12  2  0
 11 13  1  0
 12 15  1  0
 14 16  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 25  1  0
 19 26  2  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 25 27  2  0
 26 27  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392349

   5-Chloro-N-(4-ethoxyphenyl)-2-phenylmethanesulfonylpyrimidine-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: 431.90

Molecular Weight (Monoisotopic): 431.0707

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 98.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays