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 ZQDJIVSWEZLYGJ-UHFFFAOYSA-N
Smiles Cc1nc2ccc(cc2c3C(=O)C(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N
InChI
InChI=1S/C19H18N4O4S/c1-8-15-16(12-7-11(28(20,26)27)5-6-13(12)21-8)19(25)17(18(15)24)14-9(2)22-23(4)10(14)3/h5-7,17H,1-4H3,(H2,20,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N4O4S
Molecular Weight 398.44
AlogP 1.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 133.39
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 33036954.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33036954.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260692
PubChem 76333771
CONTENTS