ESREBOXETINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: L8S50ZY490

Structure
InChI Key CBQGYUDMJHNJBX-OALUTQOASA-N
Smile CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChI
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23NO3
Molecular Weight 313.4
AlogP 3.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 39.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Norepinephrine transporter inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 3162 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 2-3 - 0-1 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Fibromyalgia 3 D005356 ClinicalTrials
Pain 2 D010146 ClinicalTrials
Diabetic Neuropathies 2 D003929 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 98819-76-2
ChEBI 125535
ChEMBL CHEMBL180101
DrugBank DB12395
FDA SRS L8S50ZY490
Human Metabolome Database HMDB0014379
Guide to Pharmacology 4808
PharmGKB PA144614921
PubChem 65856
SureChEMBL SCHEMBL34534
ZINC ZINC000000006923
CONTENTS