3-(4-hydroxy-7-(thiophene-2-sulfonamido)benzo[d][l,3]dioxol-5-yl)propanoic acid

ID: ALA4287230

Chembl Id: CHEMBL4287230

PubChem CID: 76285588

Max Phase: Preclinical

Molecular Formula: C14H13NO7S2

Molecular Weight: 371.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2

Standard InChI:  InChI=1S/C14H13NO7S2/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/h1-2,5-6,15,18H,3-4,7H2,(H,16,17)

Standard InChI Key:  YJIXEZJCSNSUBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4287230

   3-[4-Hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic 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: 371.39

Molecular Weight (Monoisotopic): 371.0133

AlogP: 2.00

#Rotatable Bonds: 6

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: 3.39

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: -2.46

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.66

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