ID: ALA5198595

Max Phase: Preclinical

Molecular Formula: C13H9ClN2O3S2

Molecular Weight: 340.81

Representations

Canonical SMILES:  O=C1CC(N2C(=O)CSC2=S)C(=O)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C13H9ClN2O3S2/c14-7-1-3-8(4-2-7)15-10(17)5-9(12(15)19)16-11(18)6-21-13(16)20/h1-4,9H,5-6H2

Standard InChI Key:  LDHVHGWTUCYXDE-UHFFFAOYSA-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: 340.81

Molecular Weight (Monoisotopic): 339.9743

AlogP: 1.83

#Rotatable Bonds: 2

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa:

CX LogP: 2.13

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.61

Np Likeness Score: -1.49

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