(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-4-(METHYLTHIO)BUTANAMIDE

/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 AMENWTHLAFUQKW-GVMHXILBSA-N
Smiles COc1ccc(CCN([C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4)C(=O)NCc5ccccc5)cc1
InChI
InChI=1S/C39H50N4O8S/c1-39(2)50-35-34(48-25-28-13-9-6-10-14-28)33(49-37(35)51-39)30(23-32(40)44)42-36(45)31(20-22-52-4)43(21-19-26-15-17-29(47-3)18-16-26)38(46)41-24-27-11-7-5-8-12-27/h5-18,30-31,33-35,37H,19-25H2,1-4H3,(H2,40,44)(H,41,46)(H,42,45)/t30-,31-,33-,34+,35-,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H50N4O8S
Molecular Weight 734.9
AlogP 3.13
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 175.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 25

Cross References

Resources Reference
ChEMBL CHEMBL2263457
PubChem 76308603
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