N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2,8-DIMETHYLQUINOLINE-4-YL)HYDRAZINE

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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 REDZRKFEMSDPJL-RBCFWWJOSA-N
Smiles C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\C=N\Nc4cc(C)nc5c(C)cccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7
InChI
InChI=1S/C33H39N3O5/c1-19-9-14-27-22(4)30(38-31-33(27)26(19)15-16-32(5,39-31)40-41-33)37-24-12-10-23(11-13-24)18-34-36-28-17-21(3)35-29-20(2)7-6-8-25(28)29/h6-8,10-13,17-19,22,26-27,30-31H,9,14-16H2,1-5H3,(H,35,36)/b34-18+/t19-,22-,26+,27+,30+,31-,32-,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H39N3O5
Molecular Weight 557.68
AlogP 6.37
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.43
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 2280 - - 84.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 2280 - - 84.3

Cross References

Resources Reference
ChEMBL CHEMBL2235029
PubChem 76318813
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