N-(5-(3-(furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide

ID: ALA4558937

Chembl Id: CHEMBL4558937

PubChem CID: 6305994

Max Phase: Preclinical

Molecular Formula: C16H12N2O4S3

Molecular Weight: 392.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C\C=C\c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C16H12N2O4S3/c19-15-14(10-4-6-12-7-5-11-22-12)24-16(23)18(15)17-25(20,21)13-8-2-1-3-9-13/h1-11,17H/b6-4+,14-10+

Standard InChI Key:  YIUMXULORVBWLL-WXWAHJOQSA-N

Alternative Forms

1. Parent:

   

   ALA4558937

   N-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.48

Molecular Weight (Monoisotopic): 391.9959

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 79.62

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.25

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.61

References

1. Velnati S, Ruffo E, Massarotti A, Talmon M, Varma KSS, Gesu A, Fresu LG, Snow AL, Bertoni A, Capello D, Tron GC, Graziani A, Baldanzi G..  (2019)  Identification of a novel DGKα inhibitor for XLP-1 therapy by virtual screening.,  164  [PMID:30611057] [10.1016/j.ejmech.2018.12.061]

Source

Source(1):

• Scientific Literature