SID514556

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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 RTXSMQCFFXZLPU-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)c4cccc(c4)[N+](=O)[O-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
InChI
InChI=1S/C47H50N2O16/c1-24-31(63-43(57)36(53)35(27-14-9-7-10-15-27)48-41(55)28-16-11-8-12-17-28)22-47(58)40(64-42(56)29-18-13-19-30(20-29)49(59)60)38-45(6,32(52)21-33-46(38,23-61-33)65-26(3)51)39(54)37(62-25(2)50)34(24)44(47,4)5/h7-20,31-33,35-38,40,52-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H50N2O16
Molecular Weight 898.9
AlogP 2.95
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 267.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 65.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL410880
PubChem 383481
CONTENTS