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 SLGPLDVTHVMPBN-BGKJQISDSA-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(CO)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C44H55NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,27-29,31-34,36,46,48-50,55H,18-21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H55NO15
Molecular Weight 837.91
AlogP 1.98
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 244.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
399944749.76 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL352335
PubChem 44379391
CONTENTS