DOCETAXEL ANALOGUE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UHFPBYDREGVHQU-OAGWZNDDSA-N
Smiles CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C(=O)C)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C45H55NO15/c1-22-28(58-39(54)34(51)32(46-40(55)61-41(4,5)6)26-17-15-25(16-18-26)23(2)47)20-45(56)37(59-38(53)27-13-11-10-12-14-27)35-43(9,36(52)33(50)31(22)42(45,7)8)29(49)19-30-44(35,21-57-30)60-24(3)48/h10-18,28-30,32-35,37,49-51,56H,19-21H2,1-9H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H55NO15
Molecular Weight 849.92
AlogP 2.33
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 241.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 61.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
950604793.66 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL348855
PubChem 9854138
CONTENTS