N1-{4-[(10S)-DIHYDROARTEMISININ-10-OXYL]}PHENYLMETHYLENE-N2-(2-METHYL-6-METHOXYQUINOLINE-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 VTDSCYHWBUBRDL-OJIFYOCTSA-N
Smiles COc1ccc2nc(C)cc(N\N=C\c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc3)c2c1
InChI
InChI=1S/C33H39N3O6/c1-19-6-12-27-21(3)30(39-31-33(27)26(19)14-15-32(4,40-31)41-42-33)38-23-9-7-22(8-10-23)18-34-36-29-16-20(2)35-28-13-11-24(37-5)17-25(28)29/h7-11,13,16-19,21,26-27,30-31H,6,12,14-15H2,1-5H3,(H,35,36)/b34-18+/t19-,21-,26+,27+,30+,31-,32-,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H39N3O6
Molecular Weight 573.68
AlogP 5.86
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 92.66
Molecular species NEUTRAL
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
- 290 - - 93.69
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 290 - - 93.69

Cross References

Resources Reference
ChEMBL CHEMBL2235037
PubChem 76329664
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