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5-Benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide ID: ALA517856
Max Phase: Preclinical
Molecular Formula: C20H22O5S
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(OC)cc1
Standard InChI: InChI=1S/C20H22O5S/c1-3-20(13-16-7-5-4-6-8-16)19(15-26(21,22)25-20)24-14-17-9-11-18(23-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3
Standard InChI Key: VEAXFFYRZVYQGC-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 374.46Molecular Weight (Monoisotopic): 374.1188AlogP: 3.80#Rotatable Bonds: 7Polar Surface Area: 61.83Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.66CX LogD: 3.66Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.69Np Likeness Score: -0.15
References 1. De Castro S, García-Aparicio C, Andrei G, Snoeck R, Balzarini J, Camarasa MJ, Velázquez S.. (2009) 4-Benzyloxy-gamma-sultone derivatives: discovery of a novel family of non-nucleoside inhibitors of human cytomegalovirus and varicella zoster virus., 52 (6): [PMID:19226140 ] [10.1021/jm8014662 ]
