lofexidine   Click here for help

GtoPdb Ligand ID: 9868

Synonyms: BritLofex® | Lucemyra®
Approved drug
lofexidine is an approved drug (UK (1990), FDA (2018))
Compound class: Synthetic organic
Comment: Lofexidine is a selective α2-adrenoceptor agonist [1]. The INN defines this drug as a racemic mixture of stereo isomers. We show the chemical structure without specified stereochemistry to represent the mixture. Oral lofexidine tablets contain the hydrochloride salt.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 33.62
Molecular weight 258.03
XLogP 3.14
No. Lipinski's rules broken 0
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Canonical SMILES CC(C1=NCCN1)Oc1c(Cl)cccc1Cl
Isomeric SMILES CC(C1=NCCN1)Oc1c(Cl)cccc1Cl
InChI InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (UK (1990), FDA (2018))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
3766 lofexidine
Synonyms Click here for help
BritLofex® | Lucemyra®
Database Links Click here for help
Specialist databases
GPCRdb Ligand lofexidine
Other databases
BindingDB Ligand 50019646
CAS Registry No. 31036-80-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL17860
DrugBank Ligand DB04948
DrugCentral Ligand 1593
GtoPdb PubChem SID 363894162
PubChem CID 30668
Search Google for chemical match using the InChIKey KSMAGQUYOIHWFS-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KSMAGQUYOIHWFS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KSMAGQUYOIHWFS-UHFFFAOYSA-N