4-((5-(4-(benzyloxy)-3-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)methyl)benzoic acid

ID: ALA5269314

Max Phase: Preclinical

Molecular Formula: C26H21NO5S2

Molecular Weight: 491.59

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=S)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C26H21NO5S2/c1-31-22-13-19(9-12-21(22)32-16-18-5-3-2-4-6-18)14-23-24(28)27(26(33)34-23)15-17-7-10-20(11-8-17)25(29)30/h2-14H,15-16H2,1H3,(H,29,30)/b23-14-

Standard InChI Key:  YUVXDRGIWJVKCP-UCQKPKSFSA-N

Molfile:  

 
     RDKit          2D

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 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5269314

   ---

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: 491.59

Molecular Weight (Monoisotopic): 491.0861

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.13

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature