(E)-3-(4-methoxy-6-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)-N-methylacrylamide

ID: ALA4293956

Chembl Id: CHEMBL4293956

PubChem CID: 122633291

Max Phase: Preclinical

Molecular Formula: C16H16N2O6S2

Molecular Weight: 396.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2

Standard InChI:  InChI=1S/C16H16N2O6S2/c1-17-13(19)6-5-10-11(18-26(20,21)14-4-3-7-25-14)8-12-16(15(10)22-2)24-9-23-12/h3-8,18H,9H2,1-2H3,(H,17,19)/b6-5+

Standard InChI Key:  HDQJAUIGCPTYNR-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4293956

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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: 396.45

Molecular Weight (Monoisotopic): 396.0450

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 102.96

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.08

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.01

References

1.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

2.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data