(E)-3-(4-methoxy-7-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)acrylic acid

ID: ALA4280751

Chembl Id: CHEMBL4280751

PubChem CID: 76285585

Max Phase: Preclinical

Molecular Formula: C15H13NO7S2

Molecular Weight: 383.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2

Standard InChI:  InChI=1S/C15H13NO7S2/c1-21-13-9(4-5-11(17)18)7-10(14-15(13)23-8-22-14)16-25(19,20)12-3-2-6-24-12/h2-7,16H,8H2,1H3,(H,17,18)/b5-4+

Standard InChI Key:  MFEDLAIGUFOVMK-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4280751

   (E)-3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoic acid

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: 383.40

Molecular Weight (Monoisotopic): 383.0133

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 111.16

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.63

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: -2.33

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.78

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