N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2,7,8-TRIMETHYLQUINOLINE-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 XKUARKIISXYPLI-MSVDJFRMSA-N
Smiles C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(\C=N\Nc4cc(C)nc5c(C)c(C)ccc45)cc3)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7
InChI
InChI=1S/C34H41N3O5/c1-19-7-13-26-29(17-21(3)36-30(26)22(19)4)37-35-18-24-9-11-25(12-10-24)38-31-23(5)28-14-8-20(2)27-15-16-33(6)40-32(39-31)34(27,28)42-41-33/h7,9-13,17-18,20,23,27-28,31-32H,8,14-16H2,1-6H3,(H,36,37)/b35-18+/t20-,23-,27+,28+,31+,32-,33-,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H41N3O5
Molecular Weight 571.71
AlogP 6.85
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 83.43
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 840 - - 79.41
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 840 - - 79.41

Cross References

Resources Reference
ChEMBL CHEMBL2235040
PubChem 76333338
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