SID24817414

ID: ALA1494120

Cas Number: 337922-27-7

PubChem CID: 1472220

Max Phase: Preclinical

Molecular Formula: C16H13Cl3N2O3S

Molecular Weight: 419.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1

Standard InChI:  InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)/b15-14+

Standard InChI Key:  YHPGXJXWMDNSDU-CCEZHUSRSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.5349   -3.3742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -4.2036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.7420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -2.9683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -3.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -1.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6744   -2.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639   -3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -2.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  3 22  1  0
  4  6  1  0
  4 11  1  0
  4 14  1  0
  5 12  2  0
  7 18  1  0
  7 25  1  0
  8 12  1  0
  8 13  1  0
  9 16  2  0
  9 18  1  0
 10 11  2  0
 10 12  1  0
 13 16  1  0
 13 17  2  0
 14 15  1  0
 15 20  2  0
 15 21  1  0
 17 19  1  0
 18 19  2  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
M  CHG  2   4   1   6  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1494120

   2,3-dichloro-3-[(4-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide

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: 419.72

Molecular Weight (Monoisotopic): 417.9712

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 74.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.82

CX Basic pKa: 2.04

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays