(S)-4-METHOXY-3-(2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDO)-4-OXOBUTANOIC ACID

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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 VBICRBWCQOFXBX-ZETCQYMHSA-N
Smiles COC(=O)[C@H](CC(=O)O)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]
InChI
InChI=1S/C11H14N4O7/c1-6-12-4-9(15(20)21)14(6)5-8(16)13-7(3-10(17)18)11(19)22-2/h4,7H,3,5H2,1-2H3,(H,13,16)(H,17,18)/t7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N4O7
Molecular Weight 314.25
AlogP -1.17
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 156.33
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Entamoeba histolytica
- 2210 - - -
Giardia intestinalis
- 2260 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261589
PubChem 76330226
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