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 FJKXRFDTELYEGH-MZXODVADSA-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)c6ccc(cc6)C(F)(F)F)c7ccccc7)C(=C1C5(C)C)C
InChI
InChI=1S/C48H50F3NO14/c1-24-31(64-43(60)36(56)35(27-13-9-7-10-14-27)52-41(58)28-17-19-30(20-18-28)48(49,50)51)22-47(61)40(65-42(59)29-15-11-8-12-16-29)38-45(6,32(55)21-33-46(38,23-62-33)66-26(3)54)39(57)37(63-25(2)53)34(24)44(47,4)5/h7-20,31-33,35-38,40,55-56,61H,21-23H2,1-6H3,(H,52,58)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H50F3NO14
Molecular Weight 921.9
AlogP 4.0
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 221.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 66.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5997910762.56 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL432691
CONTENTS