1-[2-(10BETA-DIHYDROARTEMISININOXY)ETHYL]-3-(4-BROMOPHENYL)UREA

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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 GLSYHBYHKCCRTF-YOGGEQNGSA-N
Smiles C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(Br)cc3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5
InChI
InChI=1S/C24H33BrN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H33BrN2O6
Molecular Weight 525.43
AlogP 3.54
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 87.28
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5200-34240 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298345
PubChem 76331413
CONTENTS