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

ID: ALA4279325

Chembl Id: CHEMBL4279325

PubChem CID: 76285587

Max Phase: Preclinical

Molecular Formula: C17H17NO7S2

Molecular Weight: 411.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2

Standard InChI:  InChI=1S/C17H17NO7S2/c1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h4-9,18H,3,10H2,1-2H3/b7-6+

Standard InChI Key:  BPELMNPQKWWCQL-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4279325

   ethyl (E)-3-[4-methoxy-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: 411.46

Molecular Weight (Monoisotopic): 411.0446

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 100.16

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.81

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -0.86

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