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

ID: ALA4280622

Chembl Id: CHEMBL4280622

PubChem CID: 122633293

Max Phase: Preclinical

Molecular Formula: C17H18N2O6S2

Molecular Weight: 410.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H18N2O6S2/c1-3-18-14(20)7-6-11-12(19-27(21,22)15-5-4-8-26-15)9-13-17(16(11)23-2)25-10-24-13/h4-9,19H,3,10H2,1-2H3,(H,18,20)/b7-6+

Standard InChI Key:  DXANVOIUESHROV-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4280622

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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: 410.47

Molecular Weight (Monoisotopic): 410.0606

AlogP: 2.44

#Rotatable Bonds: 7

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: 1.81

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.11

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