E-64

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Molecule Category Free-form
UNII R76F7856MV
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 LTLYEAJONXGNFG-DCAQKATOSA-N
Smiles CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H27N5O5
Molecular Weight 357.41
AlogP -0.86
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 172.42
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 20 - - 92
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 20 - - 92

Cross References

Resources Reference
ChEMBL CHEMBL374508
FDA SRS R76F7856MV
PubChem 123985
SureChEMBL SCHEMBL4740187
ZINC ZINC13493525
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