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 KZRINEMDFSORCT-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#C)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C45H53NO14/c1-10-25-16-18-26(19-17-25)32(46-40(54)60-41(4,5)6)34(50)39(53)57-28-21-45(55)37(58-38(52)27-14-12-11-13-15-27)35-43(9,36(51)33(49)31(23(28)2)42(45,7)8)29(48)20-30-44(35,22-56-30)59-24(3)47/h1,11-19,28-30,32-35,37,48-50,55H,20-22H2,2-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H53NO14
Molecular Weight 831.9
AlogP 3.71
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 224.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
599791076.26 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL353611
PubChem 44379458
CONTENTS