N-[(4-chlorophenyl)(methyl)oxido-lambda[4]sulfanylidene]-5-pyridin-2-ylthiophene-2-sulfonamide

ID: ALA4563636

PubChem CID: 2820424

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O3S3

Molecular Weight: 412.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=NS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H13ClN2O3S3/c1-24(20,13-7-5-12(17)6-8-13)19-25(21,22)16-10-9-15(23-16)14-4-2-3-11-18-14/h2-11H,1H3

Standard InChI Key:  OHJZWPYLBMVYLJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.2961   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002   -4.7335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -4.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -5.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752   -5.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -6.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -6.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -5.2675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -4.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423   -5.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015   -6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545   -7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4761   -7.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589   -7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6185   -6.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155   -8.5769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 14 15  1  0
 15 16  2  0
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  2 18  1  0
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  5 19  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4563636

   N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-pyridin-2-ylthiophene-2-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.95

Molecular Weight (Monoisotopic): 411.9777

AlogP: 4.31

#Rotatable Bonds: 4

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.60

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data