(E)-N-(6-(2-(2,4-dioxooxazolidin-3-yl)vinyl)-7-hydroxybenzo[d][1,3]dioxol-4-yl)thiophene-2-sulfonamide

ID: ALA4474905

Chembl Id: CHEMBL4474905

PubChem CID: 90231694

Max Phase: Preclinical

Molecular Formula: C16H12N2O8S2

Molecular Weight: 424.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1COC(=O)N1/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2

Standard InChI:  InChI=1S/C16H12N2O8S2/c19-11-7-24-16(21)18(11)4-3-9-6-10(14-15(13(9)20)26-8-25-14)17-28(22,23)12-2-1-5-27-12/h1-6,17,20H,7-8H2/b4-3+

Standard InChI Key:  LLQKYCITHDSEFU-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA4474905

   N-[6-[(E)-2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethenyl]-7-hydroxy-1,3-benzodioxol-4-yl]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: 424.41

Molecular Weight (Monoisotopic): 424.0035

AlogP: 1.93

#Rotatable Bonds: 5

Polar Surface Area: 131.47

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.81

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -0.72

References

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

Source

Source(1):

• Patent Bioactivity Data