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

ID: ALA4277811

Chembl Id: CHEMBL4277811

PubChem CID: 122633295

Max Phase: Preclinical

Molecular Formula: C20H18N2O7S2

Molecular Weight: 462.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)NCc2ccco2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C20H18N2O7S2/c1-26-19-14(6-7-17(23)21-11-13-4-2-8-27-13)15(10-16-20(19)29-12-28-16)22-31(24,25)18-5-3-9-30-18/h2-10,22H,11-12H2,1H3,(H,21,23)/b7-6+

Standard InChI Key:  WHWQGQPXWAFMHG-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4277811

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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: 462.51

Molecular Weight (Monoisotopic): 462.0555

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 116.10

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.08

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.35

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