SID49721830

ID: ALA1571123

PubChem CID: 16446370

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O3S

Molecular Weight: 401.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1

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

Standard InChI Key:  PRERTPZNIPPBIT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.1565    2.1887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.5387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    3.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    1.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    3.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    5.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    5.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    5.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    6.7262    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 24  1  0
 20 25  2  0
 21 24  2  0
 21 25  1  0
 21 27  1  0
 22 26  2  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1571123

   2-benzylsulfonyl-5-chloro-N-(p-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: 13.02

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays