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2-(4-methylcyclohex-3-enyl)propan-2-yl 2-(piperidin-1-yl)acetate ID: ALA4174190
Chembl Id: CHEMBL4174190
PubChem CID: 145952324
Max Phase: Preclinical
Molecular Formula: C17H29NO2
Molecular Weight: 279.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CN2CCCCC2)CC1
Standard InChI: InChI=1S/C17H29NO2/c1-14-7-9-15(10-8-14)17(2,3)20-16(19)13-18-11-5-4-6-12-18/h7,15H,4-6,8-13H2,1-3H3
Standard InChI Key: JPIKBTFHIZRDHC-UHFFFAOYSA-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: 279.42Molecular Weight (Monoisotopic): 279.2198AlogP: 3.54#Rotatable Bonds: 4Polar Surface Area: 29.54Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.82CX LogP: 3.36CX LogD: 3.26Aromatic Rings: ┄Heavy Atoms: 20QED Weighted: 0.58Np Likeness Score: 0.52
References 1. Zhu W, Liu X, Wang Y, Tong Y, Hu Y.. (2018) Discovery of a novel series of α-terpineol derivatives as promising anti-asthmatic agents: Their design, synthesis, and biological evaluation., 143 [PMID:29202404 ] [10.1016/j.ejmech.2017.07.068 ]