2-(5-((5-(furan-2-ylmethyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)-N-m-tolylacetamide

ID: ALA569007

Chembl Id: CHEMBL569007

PubChem CID: 45487136

Max Phase: Preclinical

Molecular Formula: C22H18N2O4S2

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cc4ccco4)o3)SC2=S)c1

Standard InChI:  InChI=1S/C22H18N2O4S2/c1-14-4-2-5-15(10-14)23-20(25)13-24-21(26)19(30-22(24)29)12-18-8-7-17(28-18)11-16-6-3-9-27-16/h2-10,12H,11,13H2,1H3,(H,23,25)/b19-12-

Standard InChI Key:  XVUIMNMSEIKAEO-UNOMPAQXSA-N

Alternative Forms

1. Parent:

   

   ALA569007

   2-[(5Z)-5-[[5-(furan-2-ylmethyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)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: 438.53

Molecular Weight (Monoisotopic): 438.0708

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 75.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -2.14

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