(2S)-(9H-FLUOREN-9-YL)METHYL 2-(3-ETHOXY-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLCARBAMOYL)PYRROLIDINE-1-CARBOXYLATE

/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 UVVCCYOWBWTPTE-OXSABXTISA-N
Smiles CCOC(=O)CC(NC(=O)[C@@H]1CCCN1C(=O)OCC2c3ccccc3c4ccccc24)C5O[C@H]6OC(C)(C)O[C@H]6[C@@H]5OC
InChI
InChI=1S/C33H40N2O9/c1-5-40-26(36)17-24(27-28(39-4)29-31(42-27)44-33(2,3)43-29)34-30(37)25-15-10-16-35(25)32(38)41-18-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,23-25,27-29,31H,5,10,15-18H2,1-4H3,(H,34,37)/t24?,25-,27?,28+,29-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40N2O9
Molecular Weight 608.68
AlogP 2.66
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 121.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- - - - 37

Cross References

Resources Reference
ChEMBL CHEMBL2259929
PubChem 76322867
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