(2S)-N2-((1S)-3-AMINO-1-((6R)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-5-(4-BROMOBENZYL)-N1-(4-CHLOROPHENYL)PYRROLIDINE-1,2-DICARBOXAMIDE

/static/temp/default.svg Search structure
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 RUHRNLAJEBHBPD-KBLKVHOGSA-N
Smiles CC1(C)O[C@@H]2O[C@@H]([C@H](CC(=O)N)NC(=O)[C@@H]3CCC(Cc4ccc(Br)cc4)N3C(=O)Nc5ccc(Cl)cc5)[C@@H](OCc6ccccc6)[C@@H]2O1
InChI
InChI=1S/C36H40BrClN4O7/c1-36(2)48-32-31(46-20-22-6-4-3-5-7-22)30(47-34(32)49-36)27(19-29(39)43)41-33(44)28-17-16-26(18-21-8-10-23(37)11-9-21)42(28)35(45)40-25-14-12-24(38)13-15-25/h3-15,26-28,30-32,34H,16-20H2,1-2H3,(H2,39,43)(H,40,45)(H,41,44)/t26?,27-,28-,30-,31+,32-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H40BrClN4O7
Molecular Weight 756.08
AlogP 4.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 141.45
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 35
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 35

Cross References

Resources Reference
ChEMBL CHEMBL2263462
PubChem 76319540
CONTENTS