ETHYL 2-(3-(2-(4-((1-BENZYL-1H-IMIDAZOL-4-YL)METHYL)PHENYL)ACETAMIDO)-5-(4-ETHYLBENZYL)PHENYLAMINO)-2-OXOACETATE

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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 LYVHYPPVOHEVTO-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)Nc1cc(Cc2ccc(CC)cc2)cc(NC(=O)Cc3ccc(Cc4cn(Cc5ccccc5)cn4)cc3)c1
InChI
InChI=1S/C38H38N4O4/c1-3-27-10-12-28(13-11-27)18-32-20-33(23-34(21-32)41-37(44)38(45)46-4-2)40-36(43)22-30-16-14-29(15-17-30)19-35-25-42(26-39-35)24-31-8-6-5-7-9-31/h5-17,20-21,23,25-26H,3-4,18-19,22,24H2,1-2H3,(H,40,43)(H,41,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H38N4O4
Molecular Weight 614.73
AlogP 6.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 102.32
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leishmania donovani
- 41000 - - -
Plasmodium falciparum
- 5500 - - -
Plasmodium falciparum D6
- 6500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234210
PubChem 76307933
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