4-METHYL-8-(MORPHOLINOSULFONYL)-2-O-TOLYL-1H-CYCLOPENTA[C]QUINOLINE-1,3(2H)-DIONE

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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 CXUUXQDGDPVDKN-UHFFFAOYSA-N
Smiles Cc1ccccc1C2C(=O)c3c(C)nc4ccc(cc4c3C2=O)S(=O)(=O)N5CCOCC5
InChI
InChI=1S/C24H22N2O5S/c1-14-5-3-4-6-17(14)22-23(27)20-15(2)25-19-8-7-16(13-18(19)21(20)24(22)28)32(29,30)26-9-11-31-12-10-26/h3-8,13,22H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22N2O5S
Molecular Weight 450.51
AlogP 2.58
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 102.02
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 14996848.36 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14996848.36 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260690
PubChem 76315607
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