(S)-ETHYL 2-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)PROPANOATE

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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 QDSJQJDAUWOOFS-ZETCQYMHSA-N
Smiles CCOC(=O)[C@H](C)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]
InChI
InChI=1S/C11H16N4O5/c1-4-20-11(17)7(2)13-9(16)6-14-8(3)12-5-10(14)15(18)19/h5,7H,4,6H2,1-3H3,(H,13,16)/t7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N4O5
Molecular Weight 284.27
AlogP -0.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 119.04
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Entamoeba histolytica
- 2100 - - -
Giardia intestinalis
- 2180 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261598
CONTENTS