TAXOL 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 GDYFQMITGVSQJQ-JBTWBBNCSA-N
Smiles CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6C)c7ccccc7)C(=C1C5(C)C)C
InChI
InChI=1S/C48H53NO14/c1-25-16-14-15-21-31(25)42(55)49-36(29-17-10-8-11-18-29)37(53)44(57)61-32-23-48(58)41(62-43(56)30-19-12-9-13-20-30)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H53NO14
Molecular Weight 867.93
AlogP 3.54
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 221.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 63.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1901078279.92 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL301823
PubChem 44297291
CONTENTS