2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(4-(THIOPHEN-3-YL)PHENYL)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 HXSGBZBEJQOGEJ-ANYOKISRSA-N
Smiles CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccsc3)C(=O)O
InChI
InChI=1S/C24H30N2O4S2/c1-15(2)20(31)21(27)26-24(10-3-4-11-24)23(30)25-19(22(28)29)13-16-5-7-17(8-6-16)18-9-12-32-14-18/h5-9,12,14-15,19-20,31H,3-4,10-11,13H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t19?,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N2O4S2
Molecular Weight 474.64
AlogP 4.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 162.54
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- 130.02 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 130.02 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297545
PubChem 76313234
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