(E)-N-(4-hydroxy-5-methoxy-3-(2-(3-methyl-2,5-dioxoimidazolidin-1-yl)vinyl)-2-(methylthio)phenyl)thiophene-2-sulfonamide

ID: ALA4552833

Chembl Id: CHEMBL4552833

PubChem CID: 76286041

Max Phase: Preclinical

Molecular Formula: C18H19N3O6S3

Molecular Weight: 469.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CN(C)C2=O)c1O

Standard InChI:  InChI=1S/C18H19N3O6S3/c1-20-10-14(22)21(18(20)24)7-6-11-16(23)13(27-2)9-12(17(11)28-3)19-30(25,26)15-5-4-8-29-15/h4-9,19,23H,10H2,1-3H3/b7-6+

Standard InChI Key:  NCLWBEJHEFZLBO-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4552833

   N-[4-hydroxy-5-methoxy-3-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-2-methylsulfanylphenyl]thiophene-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: 469.57

Molecular Weight (Monoisotopic): 469.0436

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 116.25

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.03

CX Basic pKa: ┄

CX LogP: 1.71

CX LogD: 0.88

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data