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

ID: ALA4283567

Chembl Id: CHEMBL4283567

PubChem CID: 76285589

Max Phase: Preclinical

Molecular Formula: C14H11NO7S2

Molecular Weight: 369.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H11NO7S2/c16-10(17)4-3-8-6-9(13-14(12(8)18)22-7-21-13)15-24(19,20)11-2-1-5-23-11/h1-6,15,18H,7H2,(H,16,17)/b4-3+

Standard InChI Key:  ABILEPBVJUKRID-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA4283567

   (E)-3-[4-hydroxy-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: 369.38

Molecular Weight (Monoisotopic): 368.9977

AlogP: 2.08

#Rotatable Bonds: 5

Polar Surface Area: 122.16

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.52

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: -2.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -0.76

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