S-2,4-dichlorophenyl 2-(2-(methylsulfonyl)ethylthio)pyridine-3-carbothioate

ID: ALA4530453

PubChem CID: 2821402

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO3S3

Molecular Weight: 422.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)CCSc1ncccc1C(=O)Sc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H13Cl2NO3S3/c1-24(20,21)8-7-22-14-11(3-2-6-18-14)15(19)23-13-5-4-10(16)9-12(13)17/h2-6,9H,7-8H2,1H3

Standard InChI Key:  HQSVVUZNLSRPKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.0538   -2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -3.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180   -5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327   -6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -5.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -5.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -3.8287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -3.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862   -3.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -3.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -5.0668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -3.4180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -3.4180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  2 13  1  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4530453

   Cyto5D10

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: 422.38

Molecular Weight (Monoisotopic): 420.9435

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 64.10

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.65

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