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 HKGIYWQMHCGEJX-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(C)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C
InChI
InChI=1S/C44H55NO14/c1-22-15-17-25(18-16-22)31(45-39(53)59-40(4,5)6)33(49)38(52)56-27-20-44(54)36(57-37(51)26-13-11-10-12-14-26)34-42(9,35(50)32(48)30(23(27)2)41(44,7)8)28(47)19-29-43(34,21-55-29)58-24(3)46/h10-18,27-29,31-34,36,47-49,54H,19-21H2,1-9H3,(H,45,53)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H55NO14
Molecular Weight 821.91
AlogP 3.07
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 59.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1300169578.03 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL352387
PubChem 24984576
SureChEMBL SCHEMBL12168465
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