ID: ALA5186738

Max Phase: Preclinical

Molecular Formula: C23H17ClN2O4S2

Molecular Weight: 484.99

Representations

Canonical SMILES:  C=CCOc1ccccc1/C=C1\SC(=S)N(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C1=O

Standard InChI:  InChI=1S/C23H17ClN2O4S2/c1-2-11-30-18-6-4-3-5-14(18)12-19-22(29)26(23(31)32-19)17-13-20(27)25(21(17)28)16-9-7-15(24)8-10-16/h2-10,12,17H,1,11,13H2/b19-12-

Standard InChI Key:  HQUAPNNUNYWCLF-UNOMPAQXSA-N

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

Properties

Molecular Weight: 484.99

Molecular Weight (Monoisotopic): 484.0318

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.41

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.51

References

1. Finiuk N, Kryshchyshyn-Dylevych A, Holota S, Klyuchivska O, Kozytskiy A, Karpenko O, Manko N, Ivasechko I, Stoika R, Lesyk R..  (2022)  Novel hybrid pyrrolidinedione-thiazolidinones as potential anticancer agents: Synthesis and biological evaluation.,  238  [PMID:35533562] [10.1016/j.ejmech.2022.114422]

Source

Source(1):

• Scientific Literature