3-(6-(3-ACETAMIDOPHENYL)PYRIDIN-3-YL)-2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)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 NSEJZAIHKRDRQH-WCSIJFPASA-N
Smiles CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(nc2)c3cccc(NC(=O)C)c3)C(=O)O
InChI
InChI=1S/C27H34N4O5S/c1-16(2)23(37)24(33)31-27(11-4-5-12-27)26(36)30-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)29-17(3)32/h6-10,14-16,22-23,37H,4-5,11-13H2,1-3H3,(H,29,32)(H,30,36)(H,31,33)(H,34,35)/t22?,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H34N4O5S
Molecular Weight 526.65
AlogP 2.97
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 176.29
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

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 CHEMBL419725
PubChem 44334182
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