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1-(2-chlorophenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime maleate ID: ALA3276801
Chembl Id: CHEMBL3276801
PubChem CID: 12380553
Max Phase: Preclinical
Molecular Formula: C19H27ClN2O6
Molecular Weight: 298.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1ccccc1Cl.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C15H23ClN2O2.C4H4O4/c1-11(13-7-5-6-8-14(13)16)18-20-10-12(19)9-17-15(2,3)4;5-3(6)1-2-4(7)8/h5-8,12,17,19H,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b18-11+;2-1-
Standard InChI Key: VJTOYZAGOCVAOF-CISZNTJMSA-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: 298.81Molecular Weight (Monoisotopic): 298.1448AlogP: 2.83#Rotatable Bonds: 6Polar Surface Area: 53.85Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.96CX LogP: 2.58CX LogD: 0.11Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.63Np Likeness Score: -0.92
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 ]