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2-(4-methylcyclohexyl)propan-2-yl 2-morpholinoacetate ID: ALA4164490
Chembl Id: CHEMBL4164490
PubChem CID: 145960058
Max Phase: Preclinical
Molecular Formula: C16H27NO3
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1=CCC(C(C)(C)OC(=O)CN2CCOCC2)CC1
Standard InChI: InChI=1S/C16H27NO3/c1-13-4-6-14(7-5-13)16(2,3)20-15(18)12-17-8-10-19-11-9-17/h4,14H,5-12H2,1-3H3
Standard InChI Key: KFCSIFDMZSNCGK-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: 281.40Molecular Weight (Monoisotopic): 281.1991AlogP: 2.39#Rotatable Bonds: 4Polar Surface Area: 38.77Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.65CX LogP: 2.29CX LogD: 2.29Aromatic Rings: ┄Heavy Atoms: 20QED Weighted: 0.59Np Likeness Score: 0.28
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 ]