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

ID: ALA4282291

Chembl Id: CHEMBL4282291

PubChem CID: 122633297

Max Phase: Preclinical

Molecular Formula: C18H20N2O7S2

Molecular Weight: 440.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H20N2O7S2/c1-11(21)9-19-15(22)6-5-12-13(20-29(23,24)16-4-3-7-28-16)8-14-18(17(12)25-2)27-10-26-14/h3-8,11,20-21H,9-10H2,1-2H3,(H,19,22)/b6-5+

Standard InChI Key:  SHZVLTZSNDWCMV-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4282291

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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: 440.50

Molecular Weight (Monoisotopic): 440.0712

AlogP: 1.80

#Rotatable Bonds: 8

Polar Surface Area: 123.19

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.08

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.84

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