(E)-ethyl 3-(4-hydroxy-7-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)acrylate

ID: ALA4293794

Chembl Id: CHEMBL4293794

PubChem CID: 76285591

Max Phase: Preclinical

Molecular Formula: C16H15NO7S2

Molecular Weight: 397.43

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H15NO7S2/c1-2-22-12(18)6-5-10-8-11(15-16(14(10)19)24-9-23-15)17-26(20,21)13-4-3-7-25-13/h3-8,17,19H,2,9H2,1H3/b6-5+

Standard InChI Key:  GFCZUPDCDRTINM-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4293794

   ethyl (E)-3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate

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: 397.43

Molecular Weight (Monoisotopic): 397.0290

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 111.16

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.81

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.80

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