N-(6-oxo-6H-[1,3]dioxolo[4,5-h]chromen-5-yl)thiophene-2-sulfonamide

ID: ALA4293825

Chembl Id: CHEMBL4293825

PubChem CID: 122630741

Max Phase: Preclinical

Molecular Formula: C14H9NO6S2

Molecular Weight: 351.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1ccoc2c3c(cc(NS(=O)(=O)c4cccs4)c12)OCO3

Standard InChI:  InChI=1S/C14H9NO6S2/c16-9-3-4-19-14-12(9)8(6-10-13(14)21-7-20-10)15-23(17,18)11-2-1-5-22-11/h1-6,15H,7H2

Standard InChI Key:  SAGSAESMVBMFHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4293825

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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: 351.36

Molecular Weight (Monoisotopic): 350.9871

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 94.84

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.85

CX Basic pKa: ┄

CX LogP: 1.73

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.92

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