(E)-N-(6-(3-hydroxyprop-1-enyl)-7-methoxybenzo[d][1,3]dioxol-5-yl)thiophene-2-sulfonamide

ID: ALA4285086

Chembl Id: CHEMBL4285086

PubChem CID: 90231716

Max Phase: Preclinical

Molecular Formula: C15H15NO6S2

Molecular Weight: 369.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C15H15NO6S2/c1-20-14-10(4-2-6-17)11(8-12-15(14)22-9-21-12)16-24(18,19)13-5-3-7-23-13/h2-5,7-8,16-17H,6,9H2,1H3/b4-2+

Standard InChI Key:  WWEHHALAXXRNLT-DUXPYHPUSA-N

Alternative Forms

1. Parent:

   

   ALA4285086

   N-[6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide

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: 369.42

Molecular Weight (Monoisotopic): 369.0341

AlogP: 2.29

#Rotatable Bonds: 6

Polar Surface Area: 94.09

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.09

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.52

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