SID124894515

ID: ALA3392564

PubChem CID: 16446118

Max Phase: Preclinical

Molecular Formula: C19H13ClF3N3O4S

Molecular Weight: 471.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(OC(F)F)cc1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl

Standard InChI:  InChI=1S/C19H13ClF3N3O4S/c20-14-9-24-19(31(28,29)10-11-3-1-2-4-15(11)21)26-16(14)17(27)25-12-5-7-13(8-6-12)30-18(22)23/h1-9,18H,10H2,(H,25,27)

Standard InChI Key:  RYBMOFGJGICAHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  1  0  0  0  0  0999 V2000
    0.5745   -1.2651    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    3.7364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.1637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    0.8782    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
    1.5101    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.5506    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
   -0.2505    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2  6  2  0
  2  7  2  0
  2 13  1  0
  2 16  1  0
  3 20  1  0
  4 31  1  0
  5 31  1  0
  8 17  2  0
  9 26  1  0
  9 31  1  0
 10 13  2  0
 10 14  1  0
 11 13  1  0
 11 19  2  0
 12 17  1  0
 12 21  1  0
 14 15  2  0
 14 17  1  0
 15 19  1  0
 16 18  1  0
 18 20  2  0
 18 22  1  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 22 27  2  0
 23 30  2  0
 24 28  1  0
 25 29  2  0
 26 28  2  0
 26 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392564

   5-Chloro-N-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methanesulfonyl]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: 471.84

Molecular Weight (Monoisotopic): 471.0267

AlogP: 4.10

#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: 12.82

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays