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ID: ALA447917
Max Phase: Preclinical
Molecular Formula: C11H17NO2S
Molecular Weight: 227.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CSC(=O)C#CC(C)(C)N1CCOCC1
Standard InChI: InChI=1S/C11H17NO2S/c1-11(2,5-4-10(13)15-3)12-6-8-14-9-7-12/h6-9H2,1-3H3
Standard InChI Key: XEVZURDMZKIWMB-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: 227.33Molecular Weight (Monoisotopic): 227.0980AlogP: 0.99#Rotatable Bonds: 1Polar Surface Area: 29.54Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 5.03CX LogP: 2.06CX LogD: 2.06Aromatic Rings: 0Heavy Atoms: 15QED Weighted: 0.62Np Likeness Score: -0.85
References 1. Quash G, Fournet G, Courvoisier C, Martinez RM, Chantepie J, Paret MJ, Pharaboz J, Joly-Pharaboz MO, Goré J, André J, Reichert U.. (2008) Aldehyde dehydrogenase inhibitors: alpha,beta-acetylenic N-substituted aminothiolesters are reversible growth inhibitors of normal epithelial but irreversible apoptogens for cancer epithelial cells from human prostate in culture., 43 (5): [PMID:17692435 ] [10.1016/j.ejmech.2007.06.004 ]
