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1-(2-methoxyphenyl)ethanone O-3-(tert-butylamino)-2-hydroxypropyl oxime maleate ID: ALA3276800
Chembl Id: CHEMBL3276800
PubChem CID: 90679602
Max Phase: Preclinical
Molecular Formula: C20H30N2O7
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1/C(C)=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C16H26N2O3.C4H4O4/c1-12(14-8-6-7-9-15(14)20-5)18-21-11-13(19)10-17-16(2,3)4;5-3(6)1-2-4(7)8/h6-9,13,17,19H,10-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b18-12+;2-1-
Standard InChI Key: MDOWNOVOSYDPMU-YIAOHYOCSA-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: 294.40Molecular Weight (Monoisotopic): 294.1943AlogP: 2.18#Rotatable Bonds: 7Polar Surface Area: 63.08Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.96CX LogP: 1.82CX LogD: -0.66Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.60Np Likeness Score: -0.58
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 ]