ID: ALA5205240

Max Phase: Preclinical

Molecular Formula: C21H12ClN3O4S2

Molecular Weight: 469.93

Representations

Canonical SMILES:  O=C1Nc2ccccc2/C1=C1/SC(=S)N(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C1=O

Standard InChI:  InChI=1S/C21H12ClN3O4S2/c22-10-5-7-11(8-6-10)24-15(26)9-14(19(24)28)25-20(29)17(31-21(25)30)16-12-3-1-2-4-13(12)23-18(16)27/h1-8,14H,9H2,(H,23,27)/b17-16-

Standard InChI Key:  UJDFYUKFHVRCJE-MSUUIHNZSA-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: 469.93

Molecular Weight (Monoisotopic): 468.9958

AlogP: 3.20

#Rotatable Bonds: 2

Polar Surface Area: 86.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.41

CX Basic pKa:

CX LogP: 3.21

CX LogD: 2.92

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.12

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