(4-(5-((3-(3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)benzoyl)glycine

ID: ALA5273049

Chembl Id: CHEMBL5273049

Max Phase: Preclinical

Molecular Formula: C28H19FN4O4S2

Molecular Weight: 558.62

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(F)c3)SC2=S)cc1

Standard InChI:  InChI=1S/C28H19FN4O4S2/c29-20-6-4-5-18(13-20)25-19(16-32(31-25)21-7-2-1-3-8-21)14-23-27(37)33(28(38)39-23)22-11-9-17(10-12-22)26(36)30-15-24(34)35/h1-14,16H,15H2,(H,30,36)(H,34,35)/b23-14-

Standard InChI Key:  WOGJUUCCIUIEPW-UCQKPKSFSA-N

Alternative Forms

1. Parent:

   

   ALA5273049

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.62

Molecular Weight (Monoisotopic): 558.0832

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 104.53

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.28

CX Basic pKa: 1.22

CX LogP: 5.44

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -2.04

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature