5-((5-(2,4-dichlorophenyl)furan-2-yl)methylene)-3-(2-oxo-2-phenylethyl)thiazolidine-2,4-dione

ID: ALA570061

Chembl Id: CHEMBL570061

PubChem CID: 2286514

Max Phase: Preclinical

Molecular Formula: C22H13Cl2NO4S

Molecular Weight: 458.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)c1ccccc1

Standard InChI:  InChI=1S/C22H13Cl2NO4S/c23-14-6-8-16(17(24)10-14)19-9-7-15(29-19)11-20-21(27)25(22(28)30-20)12-18(26)13-4-2-1-3-5-13/h1-11H,12H2/b20-11-

Standard InChI Key:  FCQHZVZAUCIRIJ-JAIQZWGSSA-N

Alternative Forms

1. Parent:

   

   ALA570061

   (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

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: 458.32

Molecular Weight (Monoisotopic): 456.9942

AlogP: 6.17

#Rotatable Bonds: 5

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.74

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