SID49722025

ID: ALA1375884

PubChem CID: 16446988

Max Phase: Preclinical

Molecular Formula: C19H15ClFN3O3S

Molecular Weight: 419.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1

Standard InChI:  InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)

Standard InChI Key:  ITASSEXAPRJURO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.8471   -0.5287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.1787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    4.0088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -2.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -5.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    3.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -5.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  4  2  0
  2  5  2  0
  2 10  1  0
  2 14  1  0
  3 25  1  0
  6 13  2  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 18  2  0
 16 19  1  0
 17 21  2  0
 17 22  1  0
 18 20  1  0
 19 23  2  0
 20 24  2  0
 20 28  1  0
 21 26  1  0
 22 27  2  0
 23 24  1  0
 25 26  2  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1375884

   5-chloro-N-(4-fluorophenyl)-2-(3-methylbenzyl)sulfonyl-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: 419.87

Molecular Weight (Monoisotopic): 419.0507

AlogP: 3.80

#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: 12.75

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays