N-(2-(2-(4-chlorophenylsulfonyl)ethylthio)phenyl)-1-methyl-1H-imidazole-4-sulfonamide

ID: ALA4576057

PubChem CID: 2812828

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O4S3

Molecular Weight: 472.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cnc(S(=O)(=O)Nc2ccccc2SCCS(=O)(=O)c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C18H18ClN3O4S3/c1-22-12-18(20-13-22)29(25,26)21-16-4-2-3-5-17(16)27-10-11-28(23,24)15-8-6-14(19)7-9-15/h2-9,12-13,21H,10-11H2,1H3

Standard InChI Key:  SMRBHKBLTVJVQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.5595   -9.4024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.9645   -5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -3.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4367   -3.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4576057

   N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-1-methylimidazole-4-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: 472.01

Molecular Weight (Monoisotopic): 471.0148

AlogP: 3.44

#Rotatable Bonds: 8

Polar Surface Area: 98.13

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.58

CX Basic pKa: 2.52

CX LogP: 2.93

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -2.02

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