2-(5-((5-(2,4-dichlorophenyl)furan-2-yl)methylene)-2,4-dioxothiazolidin-3-yl)-N-(2-fluorophenyl)acetamide

ID: ALA571016

Chembl Id: CHEMBL571016

PubChem CID: 2266891

Max Phase: Preclinical

Molecular Formula: C22H13Cl2FN2O4S

Molecular Weight: 491.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccccc1F

Standard InChI:  InChI=1S/C22H13Cl2FN2O4S/c23-12-5-7-14(15(24)9-12)18-8-6-13(31-18)10-19-21(29)27(22(30)32-19)11-20(28)26-17-4-2-1-3-16(17)25/h1-10H,11H2,(H,26,28)/b19-10-

Standard InChI Key:  CPRAYFHHYLVQNR-GRSHGNNSSA-N

Alternative Forms

1. Parent:

   

   ALA571016

   2-[(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

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: 491.33

Molecular Weight (Monoisotopic): 489.9957

AlogP: 6.07

#Rotatable Bonds: 5

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.96

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -2.33

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