SID124894507

ID: ALA3392560

PubChem CID: 16446608

Max Phase: Preclinical

Molecular Formula: C20H17ClFN3O5S

Molecular Weight: 465.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c1

Standard InChI:  InChI=1S/C20H17ClFN3O5S/c1-29-13-7-8-17(30-2)16(9-13)24-19(26)18-14(21)10-23-20(25-18)31(27,28)11-12-5-3-4-6-15(12)22/h3-10H,11H2,1-2H3,(H,24,26)

Standard InChI Key:  NZXVRDUUXMZZDH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  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    3.7364    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
    1.8120   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -2.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1640    0.0000 N   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
    3.0496   -1.2650    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
    1.8120   -0.5505    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
    2.2245   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -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
    3.4621   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2 12  1  0
  2 16  1  0
  3 21  1  0
  6 15  2  0
  7 20  1  0
  7 30  1  0
  8 23  1  0
  8 31  1  0
  9 12  2  0
  9 13  1  0
 10 12  1  0
 10 17  2  0
 11 15  1  0
 11 19  1  0
 13 14  2  0
 13 15  1  0
 14 17  1  0
 16 18  1  0
 18 21  2  0
 18 24  1  0
 19 20  1  0
 19 22  2  0
 20 25  2  0
 21 27  1  0
 22 23  1  0
 23 26  2  0
 24 28  2  0
 25 26  1  0
 27 29  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392560

   5-Chloro-N-(2,5-dimethoxyphenyl)-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: 465.89

Molecular Weight (Monoisotopic): 465.0561

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 107.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays