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 XIAIPZQCWRMFIK-UHFFFAOYSA-N
Smiles OC(C1CCN(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])(c3ccccc3)c4ccccc4
InChI
InChI=1S/C24H24N2O5S/c27-24(19-7-3-1-4-8-19,20-9-5-2-6-10-20)21-15-17-25(18-16-21)32(30,31)23-13-11-22(12-14-23)26(28)29/h1-14,21,27H,15-18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N2O5S
Molecular Weight 452.52
AlogP 3.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 111.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as survival at 100 uM after 24 hr by MTT assay relative to control Homo sapiens 54.04 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as survival at 100 uM after 24 hr by MTT assay relative to control Homo sapiens 68.74 %
Cytotoxicity against Homo sapiens (human) HT-29 cells assessed as survival at 100 uM after 24 hr by MTT assay relative to control Homo sapiens 70.84 %
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as survival at 100 uM after 24 hr by MTT assay relative to control Homo sapiens 69.75 %
Cytotoxicity against Homo sapiens (human) NF103 cells assessed as survival at 100 uM after 24 hr by MTT assay relative to control Homo sapiens 53.59 %

Cross References

Resources Reference
ChEMBL CHEMBL2262066
PubChem 76333883