ethyl 3-(4-methoxy-7-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)propanoate

ID: ALA4280394

Chembl Id: CHEMBL4280394

PubChem CID: 76285586

Max Phase: Preclinical

Molecular Formula: C17H19NO7S2

Molecular Weight: 413.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2

Standard InChI:  InChI=1S/C17H19NO7S2/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/h4-5,8-9,18H,3,6-7,10H2,1-2H3

Standard InChI Key:  VOXUFZBUCBCHDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4280394

   Ethyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate

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: 413.47

Molecular Weight (Monoisotopic): 413.0603

AlogP: 2.78

#Rotatable Bonds: 8

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: 5.82

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.87

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