Structure

InChI Key KCLANYCVBBTKTO-UHFFFAOYSA-N
Smile CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChI
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O3
Molecular Weight 294.39
AlogP 2.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 64.79
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 1900 - - 80

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 3 D010146 ClinicalTrials

Cross References

Resources Reference
ChEBI 8485
ChEMBL CHEMBL1196
DrugBank DB00807
DrugCentral 2294
EPA CompTox DTXSID30198146
FDA SRS B4OB0JHI1X
Human Metabolome Database HMDB0014945
Guide to Pharmacology 7283
KEGG C07383
PharmGKB PA164776849
SureChEMBL SCHEMBL23334
ZINC ZINC000001530762