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 YOVHRCLKMFXYAW-MHZLTWQESA-N
Smiles COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN=C(Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34
InChI
InChI=1S/C35H32N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32N2O5
Molecular Weight 560.64
AlogP 6.67
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 61.75
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0
Assay Description Organism Bioactivity Reference
Antiamoebic activity against Entamoeba histolytica Entamoeba histolytica 23.27 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2262395
PubChem 76315751