METHYL 3-(4-METHYL-8-(MORPHOLINOSULFONYL)-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE

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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 FDVLUKPNSKFDIR-UHFFFAOYSA-N
Smiles COC(=O)CCC1C(=O)c2c(C)nc3ccc(cc3c2C1=O)S(=O)(=O)N4CCOCC4
InChI
InChI=1S/C21H22N2O7S/c1-12-18-19(21(26)14(20(18)25)4-6-17(24)29-2)15-11-13(3-5-16(15)22-12)31(27,28)23-7-9-30-10-8-23/h3,5,11,14H,4,6-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N2O7S
Molecular Weight 446.47
AlogP 0.92
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 128.32
Molecular species ACID
Aromatic Rings 2.0
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
- 36982817.98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 36982817.98 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260687
PubChem 76322928
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