SID124894487

ID: ALA3392569

PubChem CID: 16446994

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O4S

Molecular Weight: 445.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1

Standard InChI:  InChI=1S/C21H20ClN3O4S/c1-3-29-17-10-8-16(9-11-17)24-20(26)19-18(22)12-23-21(25-19)30(27,28)13-15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H,24,26)

Standard InChI Key:  ACOOUUBOFLMXHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  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
    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
    3.0496   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -4.8374    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    0.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.9795    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
    1.8121   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.5505    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
    2.6370    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1639    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
    2.2246   -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
    1.3995    3.0219    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
    3.0497   -2.6939    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
    1.3995    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    5.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  3  2  0
  2  4  2  0
  2 10  1  0
  2 14  1  0
  5 13  2  0
  6 25  1  0
  6 29  1  0
  7 10  2  0
  7 11  1  0
  8 10  1  0
  8 15  2  0
  9 13  1  0
  9 17  1  0
 11 12  2  0
 11 13  1  0
 12 15  1  0
 14 16  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 26  1  0
 21 27  2  0
 22 24  2  0
 23 24  1  0
 24 28  1  0
 25 26  2  0
 25 27  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392569

   5-Chloro-N-(4-ethoxyphenyl)-2-[(4-methylphenyl)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: 445.93

Molecular Weight (Monoisotopic): 445.0863

AlogP: 4.06

#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: 12.88

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays