2-(1-((S)-3-CYCLOHEXYL-2-MERCAPTOPROPANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(6-(THIOPHEN-3-YL)PYRIDIN-3-YL)PROPANOIC 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 SRCXNJMRCQLQHK-WCSIJFPASA-N
Smiles OC(=O)C(Cc1ccc(nc1)c2ccsc2)NC(=O)C3(CCCC3)NC(=O)[C@@H](S)CC4CCCCC4
InChI
InChI=1S/C27H35N3O4S2/c31-24(23(35)15-18-6-2-1-3-7-18)30-27(11-4-5-12-27)26(34)29-22(25(32)33)14-19-8-9-21(28-16-19)20-10-13-36-17-20/h8-10,13,16-18,22-23,35H,1-7,11-12,14-15H2,(H,29,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H35N3O4S2
Molecular Weight 529.71
AlogP 4.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 175.42
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- 23.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 23.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL319463
PubChem 44334230
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