SID49721823

ID: ALA1504077

PubChem CID: 16446684

Max Phase: Preclinical

Molecular Formula: C18H13ClFN3O3S

Molecular Weight: 405.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

Standard InChI:  InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)

Standard InChI Key:  ZHVKQRSPCUAPAK-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
   -3.4420    6.7262    0.0000 F   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
   -0.8861    1.2532    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
   -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
    0.1304   -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
   -0.5841   -2.3488    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 22  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 20  2  0
 17 21  1  0
 18 25  1  0
 19 26  2  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1504077

   2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)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: 405.84

Molecular Weight (Monoisotopic): 405.0350

AlogP: 3.50

#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: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -2.17

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays