(E)-3-(5-methoxy-7-(thiophene-2-sulfonamido)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylic acid

ID: ALA4283706

Chembl Id: CHEMBL4283706

PubChem CID: 122630707

Max Phase: Preclinical

Molecular Formula: C16H15NO7S2

Molecular Weight: 397.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)O)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2

Standard InChI:  InChI=1S/C16H15NO7S2/c1-22-15-10(4-5-13(18)19)11(9-12-16(15)24-7-6-23-12)17-26(20,21)14-3-2-8-25-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)/b5-4+

Standard InChI Key:  ZJQVMLWAOXZVHE-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4283706

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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: 397.43

Molecular Weight (Monoisotopic): 397.0290

AlogP: 2.43

#Rotatable Bonds: 6

Polar Surface Area: 111.16

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.71

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: -2.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.06

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