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

/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 WABPFTQCKJZJIN-UHFFFAOYSA-N
Smiles COC(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3nc(C)c4C(=O)C(C(=O)c4c3c2)c5c(C)nn(C)c5C
InChI
InChI=1S/C29H28N4O6S/c1-15-24-25(28(35)26(27(24)34)23-16(2)31-33(4)17(23)3)20-14-19(11-12-21(20)30-15)40(37,38)32-22(29(36)39-5)13-18-9-7-6-8-10-18/h6-12,14,22,26,32H,13H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N4O6S
Molecular Weight 560.62
AlogP 3.02
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 145.69
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 23014418.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23014418.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260882
PubChem 76326504
CONTENTS