2-(1-((S)-2-MERCAPTO-3-METHYLBUTANAMIDO)CYCLOPENTANECARBOXAMIDO)-3-(3'-(TRIFLUOROMETHYL)BIPHENYL-4-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 ZSJJOBOSYOMLJX-KEKNWZKVSA-N
Smiles CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3cccc(c3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C27H31F3N2O4S/c1-16(2)22(37)23(33)32-26(12-3-4-13-26)25(36)31-21(24(34)35)14-17-8-10-18(11-9-17)19-6-5-7-20(15-19)27(28,29)30/h5-11,15-16,21-22,37H,3-4,12-14H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/t21?,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31F3N2O4S
Molecular Weight 536.61
AlogP 5.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 134.3
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
- 650.13 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 650.13 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297550
PubChem 76316776
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