SID49734487

ID: ALA1477528

PubChem CID: 16452954

Max Phase: Preclinical

Molecular Formula: C19H15ClFN3O3S

Molecular Weight: 419.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1

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

Standard InChI Key:  LIEQNFQFBUWUFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6240   -2.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -4.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.9569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -2.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -4.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -5.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -5.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -5.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -6.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -6.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -7.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -5.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.7194    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 25  1  0
  6 14  2  0
  7 10  1  0
  7 11  2  0
  8 10  2  0
  8 15  1  0
  9 14  1  0
  9 18  1  0
 11 12  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 16 17  1  0
 16 19  2  0
 17 20  2  0
 17 26  1  0
 18 21  2  0
 18 22  1  0
 19 23  1  0
 20 24  1  0
 21 27  1  0
 22 28  2  0
 23 24  2  0
 25 27  2  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1477528

   5-chloro-N-(4-fluorophenyl)-2-(2-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: -2.17

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays