4-(5-((5-benzylfuran-2-yl)methylene)-2,4-dioxothiazolidin-3-yl)benzenesulfonamide

ID: ALA579021

Chembl Id: CHEMBL579021

PubChem CID: 45487085

Max Phase: Preclinical

Molecular Formula: C21H16N2O5S2

Molecular Weight: 440.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(N2C(=O)S/C(=C\c3ccc(Cc4ccccc4)o3)C2=O)cc1

Standard InChI:  InChI=1S/C21H16N2O5S2/c22-30(26,27)18-10-6-15(7-11-18)23-20(24)19(29-21(23)25)13-17-9-8-16(28-17)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,26,27)/b19-13-

Standard InChI Key:  FPIDNLNRWPPRSV-UYRXBGFRSA-N

Alternative Forms

1. Parent:

   

   ALA579021

   4-[(5Z)-5-[(5-benzylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzenesulfonamide

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: 440.50

Molecular Weight (Monoisotopic): 440.0501

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 110.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.05

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.46

References

1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V..  (2009)  Identification of novel agonists of the integrin CD11b/CD18.,  19  (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077]

Source

Source(1):

• Scientific Literature