4-METHYL-8-(2-(PHENOXYMETHYL)PYRROLIDIN-1-YLSULFONYL)-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-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 TYVWOCJLFNEBDW-UHFFFAOYSA-N
Smiles Cc1nn(C)c(C)c1C2C(=O)c3c(C)nc4ccc(cc4c3C2=O)S(=O)(=O)N5CCCC5COc6ccccc6
InChI
InChI=1S/C30H30N4O5S/c1-17-26-27(30(36)28(29(26)35)25-18(2)32-33(4)19(25)3)23-15-22(12-13-24(23)31-17)40(37,38)34-14-8-9-20(34)16-39-21-10-6-5-7-11-21/h5-7,10-13,15,20,28H,8-9,14,16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30N4O5S
Molecular Weight 558.65
AlogP 3.61
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 119.84
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
- 54954087.39 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 54954087.39 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260883
CONTENTS