2-{[1-(2-MERCAPTO-3-METHYL-BUTYRYLAMINO)-CYCLOPENTANECARBONYL]-AMINO}-3-[6-(2-METHOXY-PHENYL)-PYRIDIN-3-YL]-PROPIONIC ACID

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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 KCBZGRILJHHHLC-IAXKEJLGSA-N
Smiles COc1ccccc1c2ccc(CC(NC(=O)C3(CCCC3)NC(=O)[C@@H](S)C(C)C)C(=O)O)cn2
InChI
InChI=1S/C26H33N3O5S/c1-16(2)22(35)23(30)29-26(12-6-7-13-26)25(33)28-20(24(31)32)14-17-10-11-19(27-15-17)18-8-4-5-9-21(18)34-3/h4-5,8-11,15-16,20,22,35H,6-7,12-14H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t20?,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33N3O5S
Molecular Weight 499.62
AlogP 3.83
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 156.41
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- 699.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 699.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL441817
PubChem 44334236
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