(E)-N-{7-hydroxy-6-(2-(3-methyl-2,5-dioxoimidazolidin-1-yl)vinyl)benzo[d][1,3]dioxol-4-yl)thiophene-2-sulfonamide

ID: ALA4282142

Chembl Id: CHEMBL4282142

PubChem CID: 76285734

Max Phase: Preclinical

Molecular Formula: C17H15N3O7S2

Molecular Weight: 437.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC(=O)N(/C=C/c2cc(NS(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O

Standard InChI:  InChI=1S/C17H15N3O7S2/c1-19-8-12(21)20(17(19)23)5-4-10-7-11(15-16(14(10)22)27-9-26-15)18-29(24,25)13-3-2-6-28-13/h2-7,18,22H,8-9H2,1H3/b5-4+

Standard InChI Key:  XFUJOUKSEMOSNK-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4282142

   N-[7-hydroxy-6-[(E)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethenyl]-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide

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: 437.46

Molecular Weight (Monoisotopic): 437.0351

AlogP: 1.85

#Rotatable Bonds: 5

Polar Surface Area: 125.48

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.81

CX Basic pKa: ┄

CX LogP: 0.86

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.84

References

1.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

2.  (2018)  Methods and compositions for inhibiting cnksr1, 

3.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data