3-(BIPHENYL-4-YL)-2-(1-((2R,3S)-2-MERCAPTO-3-METHOXYBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)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 HAGLIWSXXXJOAR-QNGGVGCWSA-N
Smiles CO[C@@H](C)[C@@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3ccccc3)C(=O)O
InChI
InChI=1S/C26H32N2O5S/c1-17(33-2)22(34)23(29)28-26(14-6-7-15-26)25(32)27-21(24(30)31)16-18-10-12-20(13-11-18)19-8-4-3-5-9-19/h3-5,8-13,17,21-22,34H,6-7,14-16H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t17-,21?,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N2O5S
Molecular Weight 484.61
AlogP 3.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 143.53
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M13 family
- 139.96 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 139.96 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297563
PubChem 76313238
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