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 NFFDSMIECKYFBD-UHFFFAOYSA-N
Smiles COc1ccc2c(c1)c(CC(=O)OCc3ccccc3)c(C)n2C(=O)c4ccc(Cl)cc4
InChI
InChI=1S/C26H22ClNO4/c1-17-22(15-25(29)32-16-18-6-4-3-5-7-18)23-14-21(31-2)12-13-24(23)28(17)26(30)19-8-10-20(27)11-9-19/h3-14H,15-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22ClNO4
Molecular Weight 447.91
AlogP 6.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 57.53
Molecular species None
Aromatic Rings 4.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Anti-inflammatory activity in Rattus norvegicus Sprague-Dawley (rat) assessed as inhibition of carrageenan-induced paw edema at 10 mg/kg, po after 1.5 to 3 hr relative to control Rattus norvegicus 3.61 %

Cross References

Resources Reference
ChEMBL CHEMBL2236971
PubChem 12658290
SureChEMBL SCHEMBL11614146