ID: ALA5200894

Max Phase: Preclinical

Molecular Formula: C22H13Cl2N3O5S2

Molecular Weight: 534.40

Representations

Canonical SMILES:  O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H13Cl2N3O5S2/c23-13-3-7-15(8-4-13)25-19(28)11-17(20(25)29)26-21(30)18(34-22(26)33)10-14(24)9-12-1-5-16(6-2-12)27(31)32/h1-10,17H,11H2/b14-9-,18-10-

Standard InChI Key:  PBSVKERUYIKDFM-CAAMVKPLSA-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: 534.40

Molecular Weight (Monoisotopic): 532.9674

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 100.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.41

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.67

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -1.41

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