Structure

InChI Key PIQVDUKEQYOJNR-VZXSFKIWSA-N
Smiles COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChI
InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22ClNO4
Molecular Weight 339.82
AlogP 1.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 55.84
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Sodium channel alpha subunit blocker BLOCKER FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 89.1-404 - 46.3-306 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 46.3 -
Rattus norvegicus
- 404 - 156-306 -

Target Conservation

Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 1 subunit alpha

Organism : Homo sapiens

P35498 ENSG00000144285
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 4 subunit alpha

Organism : Homo sapiens

P35499 ENSG00000007314
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 5 subunit alpha

Organism : Homo sapiens

Q14524 ENSG00000183873
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 9 subunit alpha

Organism : Homo sapiens

Q15858 ENSG00000169432
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 2 subunit alpha

Organism : Homo sapiens

Q99250 ENSG00000136531
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 3 subunit alpha

Organism : Homo sapiens

Q9NY46 ENSG00000153253
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 11 subunit alpha

Organism : Homo sapiens

Q9UI33 ENSG00000168356
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 8 subunit alpha

Organism : Homo sapiens

Q9UQD0 ENSG00000196876
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 10 subunit alpha

Organism : Homo sapiens

Q9Y5Y9 ENSG00000185313

Cross References

Resources Reference
ChEBI 613010
ChEMBL CHEMBL529437
FDA SRS XH8T8T6WZH
PubChem 656832
SureChEMBL SCHEMBL186755