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1-(4-(methylthio)phenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime hydrochloride ID: ALA3276791
Chembl Id: CHEMBL3276791
PubChem CID: 12380531
Max Phase: Preclinical
Molecular Formula: C16H27ClN2O2S
Molecular Weight: 310.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CSc1ccc(/C(C)=N/OCC(O)CNC(C)(C)C)cc1.Cl
Standard InChI: InChI=1S/C16H26N2O2S.ClH/c1-12(13-6-8-15(21-5)9-7-13)18-20-11-14(19)10-17-16(2,3)4;/h6-9,14,17,19H,10-11H2,1-5H3;1H/b18-12+;
Standard InChI Key: XVXZRNYQESLJCC-XMMWENQYSA-N
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
Calculated Properties Molecular Weight: 310.46Molecular Weight (Monoisotopic): 310.1715AlogP: 2.90#Rotatable Bonds: 7Polar Surface Area: 53.85Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.96CX LogP: 2.61CX LogD: 0.13Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.46Np Likeness Score: -0.99
References 1. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751 ] [10.1021/jm00222a023 ]