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 KIRFGKNTAVTMQS-MKFXEVHTSA-N
Smiles COc1ccc(NN=C(C(=O)\C=C\c2ccc(O)c(OC)c2)C(=O)\C=C\c3ccc(O)c(OC)c3)cc1
InChI
InChI=1S/C28H26N2O7/c1-35-21-10-8-20(9-11-21)29-30-28(24(33)14-6-18-4-12-22(31)26(16-18)36-2)25(34)15-7-19-5-13-23(32)27(17-19)37-3/h4-17,29,31-32H,1-3H3/b14-6+,15-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N2O7
Molecular Weight 502.52
AlogP 5.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 126.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Mus musculus (mouse) EAC assessed as cell viability by trypan blue exclusion assay Mus musculus 0.0 mM Cytotoxicity against Mus musculus (mouse) EAC assessed as cell viability by trypan blue exclusion assay Mus musculus 3.4 mM Cytotoxicity against Mus musculus (mouse) EAC assessed as cell viability by trypan blue exclusion assay Mus musculus 100.0 mM

Cross References

Resources Reference
ChEMBL CHEMBL2263043
PubChem 76312255