The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(2R,4R)-5-[2-[9-(3-Hydroxy-3-methyl-butoxy)-spiro[5.5]undec-2-ylidene]-eth-(E)-ylidene]-cyclohexane-1,3-diol ID: ALA3085005
Chembl Id: CHEMBL3085005
Max Phase: Preclinical
Molecular Formula: C24H40O4
Molecular Weight: 392.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(O)CCO[C@H]1CC[C@]2(CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)C2)CC1
Standard InChI: InChI=1S/C24H40O4/c1-23(2,27)12-13-28-22-7-10-24(11-8-22)9-3-4-18(17-24)5-6-19-14-20(25)16-21(26)15-19/h5-6,20-22,25-27H,3-4,7-17H2,1-2H3/b18-5+/t20-,21-,22-,24+/m1/s1
Standard InChI Key: NXCBJGODIDKKRU-KKTLLYHWSA-N
Associated Targets(Human) 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: 392.58Molecular Weight (Monoisotopic): 392.2927AlogP: 4.43#Rotatable Bonds: 5Polar Surface Area: 69.92Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.57CX LogD: 2.57Aromatic Rings: ┄Heavy Atoms: 28QED Weighted: 0.65Np Likeness Score: 1.19
References 1. Schepens W, Van Haver DV, Vandewalle M, De Clercq PJ, Bouillon R, Verstuyf A.. (2004) Synthesis and biological activity of 22-oxa CD-ring modified analogues of 1alpha,25-dihydroxyvitamin D3: spiro[5.5]undecane CF-ring analogues., 14 (15): [PMID:15225691 ] [10.1016/j.bmcl.2004.05.058 ]