N1-(((3AR,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)METHYL)-N12-(((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)METHYL)DODECANE-1,12-DIAMINE

/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 PGQIKSNPSNFOPG-QJPNVUQUSA-N
Smiles CC1(C)O[C@H]2OC(CNCCCCCCCCCCCCNCC3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5)[C@H](OCc6ccccc6)[C@H]2O1
InChI
InChI=1S/C42H64N2O8/c1-41(2)49-37-35(45-29-31-21-15-13-16-22-31)33(47-39(37)51-41)27-43-25-19-11-9-7-5-6-8-10-12-20-26-44-28-34-36(46-30-32-23-17-14-18-24-32)38-40(48-34)52-42(3,4)50-38/h13-18,21-24,33-40,43-44H,5-12,19-20,25-30H2,1-4H3/t33?,34?,35-,36+,37+,38-,39+,40-

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H64N2O8
Molecular Weight 724.97
AlogP 5.84
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 97.9
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- - - - 94

Cross References

Resources Reference
ChEMBL CHEMBL2259924
PubChem 76330059
CONTENTS