(R)-4-(4-(3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL)-1,4-DIAZEPANE-1-CARBONYL)BENZOIC 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 NXUBRAZWHJADLI-QGZVFWFLSA-N
Smiles N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(=O)O)Cc3cc(F)c(F)cc3F
InChI
InChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24F3N3O4
Molecular Weight 463.45
AlogP -0.49
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 103.94
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 223 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 223 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1186902
PDB AJH
PubChem 44629730
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