DBPR-108

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Synonyms
Status
Molecule Category Free-form
UNII E329HG23ZT

Structure

InChI Key VQKSCYBKUIDZEI-STQMWFEESA-N
Smiles CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChI
InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25FN4O2
Molecular Weight 324.4
AlogP 0.83
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 76.44
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - - 3
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- - - - -10-0
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- - - - 8-23
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - -7-2
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 5-15 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - -
Rattus norvegicus
- - - - 70-82

Cross References

Resources Reference
ChEMBL CHEMBL1082462
FDA SRS E329HG23ZT
SureChEMBL SCHEMBL2401277
ZINC ZINC000043207516
CONTENTS