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4-Deacetyl-4-(cyclohexanecarbonyl)oxy vindoline ID: ALA4090277
Chembl Id: CHEMBL4090277
PubChem CID: 137643525
Max Phase: Preclinical
Molecular Formula: C30H40N2O6
Molecular Weight: 524.66
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)C1CCCCC1)[C@@H]32
Standard InChI: InChI=1S/C30H40N2O6/c1-5-28-14-9-16-32-17-15-29(24(28)32)21-13-12-20(36-3)18-22(21)31(2)25(29)30(35,27(34)37-4)26(28)38-23(33)19-10-7-6-8-11-19/h9,12-14,18-19,24-26,35H,5-8,10-11,15-17H2,1-4H3/t24-,25+,26+,28+,29+,30-/m0/s1
Standard InChI Key: ARRXXENFMMGYNR-YYNSKSQRSA-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: 524.66Molecular Weight (Monoisotopic): 524.2886AlogP: 3.20#Rotatable Bonds: 5Polar Surface Area: 88.54Molecular Species: BASEHBA: 8HBD: 1#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.87CX Basic pKa: 8.67CX LogP: 4.00CX LogD: 2.70Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.46Np Likeness Score: 1.60
References 1. Xiao C, Tian Y, Lei M, Chen F, Gan X, Yao X, Shen X, Chen J, Hu L.. (2017) Synthesis and glucose-stimulate insulin secretion (GSIS) evaluation of vindoline derivatives., 27 (5): [PMID:28162858 ] [10.1016/j.bmcl.2016.09.064 ]