SID24817234

ID: ALA1377737

Cas Number: 337922-28-8

PubChem CID: 1472222

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N2O4S

Molecular Weight: 415.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C[S+]([O-])/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1

Standard InChI:  InChI=1S/C17H16Cl2N2O4S/c1-24-13-6-3-11(4-7-13)10-26(23)16(19)15(18)17(22)21-12-5-8-14(25-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+

Standard InChI Key:  SFXGKNBNDTZBEW-FOCLMDBBSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.8243   -4.6138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -2.9639    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
    3.6798   -4.2081    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
    1.5454   -7.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -5.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -5.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -5.8579    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
    3.6772   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -6.6874    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
    2.9588   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  3  5  1  0
  3 11  1  0
  3 15  1  0
  4 12  2  0
  6 18  1  0
  6 25  1  0
  7 22  1  0
  7 26  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
 14 19  2  0
 14 20  1  0
 17 21  1  0
 18 21  2  0
 19 23  1  0
 20 24  2  0
 22 23  2  0
 22 24  1  0
M  CHG  2   3   1   5  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1377737

   2,3-dichloro-3-[(4-methoxybenzyl)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: 415.30

Molecular Weight (Monoisotopic): 414.0208

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 83.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.82

CX Basic pKa: 2.04

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays