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 RWLIUAAJOWDYHK-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C2CC(=NC(=S)N2)C(=NNc3ccc(cc3)[N+](=O)[O-])C4=NC(=S)NC(C4)c5ccc(O)c(OC)c5
InChI
InChI=1S/C29H27N7O6S2/c1-41-25-11-15(3-9-23(25)37)19-13-21(32-28(43)30-19)27(35-34-17-5-7-18(8-6-17)36(39)40)22-14-20(31-29(44)33-22)16-4-10-24(38)26(12-16)42-2/h3-12,19-20,34,37-38H,13-14H2,1-2H3,(H,30,43)(H,31,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27N7O6S2
Molecular Weight 633.7
AlogP 6.25
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 242.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 44.0
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 4.8 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 CHEMBL2263049
PubChem 76315806