ID: ALA5178132

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O3S2

Molecular Weight: 500.05

Representations

Canonical SMILES:  CCN(CC)c1ccc(/C=C2\SC(=S)N(C3CC(=O)N(c4ccc(Cl)cc4)C3=O)C2=O)cc1

Standard InChI:  InChI=1S/C24H22ClN3O3S2/c1-3-26(4-2)17-9-5-15(6-10-17)13-20-23(31)28(24(32)33-20)19-14-21(29)27(22(19)30)18-11-7-16(25)8-12-18/h5-13,19H,3-4,14H2,1-2H3/b20-13-

Standard InChI Key:  PJJVUOUWLQMKIP-MOSHPQCFSA-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: 500.05

Molecular Weight (Monoisotopic): 499.0791

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 60.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.41

CX Basic pKa: 5.39

CX LogP: 5.08

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.62

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