(Z)-N-(7-methoxy-6-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzo[d][1,3]dioxol-5-yl)thiophene-2-sulfonamide

ID: ALA4294863

Chembl Id: CHEMBL4294863

PubChem CID: 122633290

Max Phase: Preclinical

Molecular Formula: C16H12N2O6S4

Molecular Weight: 456.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C2\SC(=S)NC2=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C16H12N2O6S4/c1-22-13-8(5-11-15(19)17-16(25)27-11)9(6-10-14(13)24-7-23-10)18-28(20,21)12-3-2-4-26-12/h2-6,18H,7H2,1H3,(H,17,19,25)/b11-5-

Standard InChI Key:  LOLHDUFUMYBLBZ-WZUFQYTHSA-N

Alternative Forms

1. Parent:

   

   ALA4294863

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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: 456.55

Molecular Weight (Monoisotopic): 455.9578

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 102.96

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.90

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.59

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