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2-(4-methylcyclohex-3-enyl)propan-2-yl tetradecanoate ID: ALA4173081
Chembl Id: CHEMBL4173081
PubChem CID: 145950122
Max Phase: Preclinical
Molecular Formula: C24H44O2
Molecular Weight: 364.61
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(C)(C)C1CC=C(C)CC1
Standard InChI: InChI=1S/C24H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(25)26-24(3,4)22-19-17-21(2)18-20-22/h17,22H,5-16,18-20H2,1-4H3
Standard InChI Key: ZAFPKFHBRYPMQE-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: 364.61Molecular Weight (Monoisotopic): 364.3341AlogP: 7.76#Rotatable Bonds: 14Polar Surface Area: 26.30Molecular Species: ┄HBA: 2HBD: ┄#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 8.21CX LogD: 8.21Aromatic Rings: ┄Heavy Atoms: 26QED Weighted: 0.18Np Likeness Score: 1.07
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 ]