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

ID: ALA4278147

Chembl Id: CHEMBL4278147

PubChem CID: 122633313

Max Phase: Preclinical

Molecular Formula: C18H18N2O6S2

Molecular Weight: 422.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)NC2CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C18H18N2O6S2/c1-24-17-12(6-7-15(21)19-11-4-5-11)13(9-14-18(17)26-10-25-14)20-28(22,23)16-3-2-8-27-16/h2-3,6-9,11,20H,4-5,10H2,1H3,(H,19,21)/b7-6+

Standard InChI Key:  XYWWXFDZBMSDJJ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4278147

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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: 422.48

Molecular Weight (Monoisotopic): 422.0606

AlogP: 2.58

#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: 1.92

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.12

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