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5-(Phenoxymethyl)-3-(piperidin-1-yl)isoxazole Hydrochloride ID: ALA4572831
Chembl Id: CHEMBL4572831
PubChem CID: 155563612
Max Phase: Preclinical
Molecular Formula: C15H19ClN2O2
Molecular Weight: 258.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cl.c1ccc(OCc2cc(N3CCCCC3)no2)cc1
Standard InChI: InChI=1S/C15H18N2O2.ClH/c1-3-7-13(8-4-1)18-12-14-11-15(16-19-14)17-9-5-2-6-10-17;/h1,3-4,7-8,11H,2,5-6,9-10,12H2;1H
Standard InChI Key: LTDLBQUFZDBLJT-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 258.32Molecular Weight (Monoisotopic): 258.1368AlogP: 3.24#Rotatable Bonds: 4Polar Surface Area: 38.50Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.84CX LogP: 3.38CX LogD: 3.38Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.84Np Likeness Score: -1.72
References 1. Sun H, Shi M, Zhang W, Zheng YM, Xu YZ, Shi JJ, Liu T, Gunosewoyo H, Pang T, Gao ZB, Yang F, Tang J, Yu LF.. (2016) Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy., 59 (13): [PMID:27309376 ] [10.1021/acs.jmedchem.6b00571 ]