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

ID: ALA4278841

Chembl Id: CHEMBL4278841

PubChem CID: 122633294

Max Phase: Preclinical

Molecular Formula: C15H14N2O6S2

Molecular Weight: 382.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H14N2O6S2/c1-21-14-9(4-5-12(16)18)10(7-11-15(14)23-8-22-11)17-25(19,20)13-3-2-6-24-13/h2-7,17H,8H2,1H3,(H2,16,18)/b5-4+

Standard InChI Key:  CUEGOTRFVYVBTG-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4278841

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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: 382.42

Molecular Weight (Monoisotopic): 382.0293

AlogP: 1.78

#Rotatable Bonds: 6

Polar Surface Area: 116.95

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.08

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.00

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