SID24392080

ID: ALA1413931

PubChem CID: 16014490

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O4S

Molecular Weight: 445.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl

Standard InChI:  InChI=1S/C21H20ClN3O4S/c1-3-29-18-10-5-4-9-17(18)24-20(26)19-16(22)12-23-21(25-19)30(27,28)13-15-8-6-7-14(2)11-15/h4-12H,3,13H2,1-2H3,(H,24,26)

Standard InChI Key:  WHIMNVXRVSWADG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.9791   -2.5331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -4.1831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -3.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -4.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -1.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -6.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -6.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -0.4706    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 18  1  0
  6 28  1  0
  7 10  1  0
  7 11  2  0
  8 10  2  0
  8 15  1  0
  9 13  1  0
  9 17  1  0
 11 12  1  0
 11 13  1  0
 12 15  2  0
 14 16  1  0
 16 19  1  0
 16 20  2  0
 17 18  1  0
 17 21  2  0
 18 23  2  0
 19 22  2  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 22 29  1  0
 23 27  1  0
 24 26  2  0
 25 27  2  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1413931

   5-chloro-2-(3-methylbenzyl)sulfonyl-N-o-phenetyl-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: 445.93

Molecular Weight (Monoisotopic): 445.0863

AlogP: 4.06

#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: 12.92

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -2.13

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays