N-(2-HYDROXYETHYL)-4-METHYL-1,3-DIOXO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLINE-8-SULFONAMIDE

/static/temp/default.svg Search structure
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 KKNPMQMHKRHQAO-UHFFFAOYSA-N
Smiles Cc1nc2ccc(cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)NCCO
InChI
InChI=1S/C21H22N4O5S/c1-10-17-18(21(28)19(20(17)27)16-11(2)24-25(4)12(16)3)14-9-13(5-6-15(14)23-10)31(29,30)22-7-8-26/h5-6,9,19,22,26H,7-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4O5S
Molecular Weight 442.49
AlogP 0.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 139.63
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 19998618.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19998618.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260693
PubChem 76319293
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