(E)-N-(7-(3-hydroxyprop-1-enyl)-8-methoxy-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)thiophene-2-sulfonamide

ID: ALA4291817

Chembl Id: CHEMBL4291817

PubChem CID: 122630718

Max Phase: Preclinical

Molecular Formula: C16H17NO6S2

Molecular Weight: 383.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/CO)cc(NS(=O)(=O)c2cccs2)c2c1OCCO2

Standard InChI:  InChI=1S/C16H17NO6S2/c1-21-14-11(4-2-6-18)10-12(15-16(14)23-8-7-22-15)17-25(19,20)13-5-3-9-24-13/h2-5,9-10,17-18H,6-8H2,1H3/b4-2+

Standard InChI Key:  JIGJFPCTLQSEHK-DUXPYHPUSA-N

Alternative Forms

1. Parent:

   

   ALA4291817

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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: 383.45

Molecular Weight (Monoisotopic): 383.0497

AlogP: 2.33

#Rotatable Bonds: 6

Polar Surface Area: 94.09

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.83

CX Basic pKa: ┄

CX LogP: 1.61

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.69

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