SID124894491

ID: ALA3392630

PubChem CID: 16446606

Max Phase: Preclinical

Molecular Formula: C19H15ClFN3O3S

Molecular Weight: 419.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1

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

Standard InChI Key:  QHTNLZLSLYSGAU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.5745   -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
    3.4620    3.7363    0.0000 F   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
    2.2246    0.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.8785    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
    0.9870   -0.5505    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
    2.2246   -1.2650    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
    0.5745    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.6939    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
    2.2246    4.4508    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
    1.8120   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.6939    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
    3.0495   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -4.8374    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 13  1  0
  3 17  1  0
  6 14  2  0
  7 10  2  0
  7 11  1  0
  8 10  1  0
  8 16  2  0
  9 14  1  0
  9 18  1  0
 11 12  2  0
 11 14  1  0
 12 16  1  0
 13 15  1  0
 15 17  2  0
 15 19  1  0
 17 20  1  0
 18 22  2  0
 18 23  1  0
 19 21  2  0
 20 24  2  0
 21 24  1  0
 22 26  1  0
 23 27  2  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392630

   5-Chloro-2-[(2-fluorophenyl)methanesulfonyl]-N-(4-methylphenyl)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: 13.00

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays