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1-cyclohexyl-4-((1s,4s)-4-(2,6-dimethoxyphenyl)cyclohexyl)piperazine ID: ALA5278314
Chembl Id: CHEMBL5278314
Max Phase: Preclinical
Molecular Formula: C24H38N2O2
Molecular Weight: 386.58
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
Standard InChI: InChI=1S/C24H38N2O2/c1-27-22-9-6-10-23(28-2)24(22)19-11-13-21(14-12-19)26-17-15-25(16-18-26)20-7-4-3-5-8-20/h6,9-10,19-21H,3-5,7-8,11-18H2,1-2H3/t19-,21+
Standard InChI Key: KUABCMYWOYJHGI-TYKWCNGQSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 386.58Molecular Weight (Monoisotopic): 386.2933AlogP: 4.68#Rotatable Bonds: 5Polar Surface Area: 24.94Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.02CX LogP: 4.74CX LogD: 3.12Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -0.28
References 1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S.. (2022) Structure-activity relationships of mixed σ1 R/σ2 R ligands with antiproliferative and anticancer effects., 73 [PMID:36202063 ] [10.1016/j.bmc.2022.117032 ]
