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 VZPVOBMOKXKBNC-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(NCc3cccc(C)c3)cc2
InChI
InChI=1S/C21H21NO3S/c1-16-6-12-21(13-7-16)26(23,24)25-20-10-8-19(9-11-20)22-15-18-5-3-4-17(2)14-18/h3-14,22H,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO3S
Molecular Weight 367.46
AlogP 5.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 63.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay Oryctolagus cuniculus 30100.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer at 10 uM after 1 hr by fluorescence assay Oryctolagus cuniculus 31.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2238317
PubChem 76322759