dexmedetomidine   Click here for help

GtoPdb Ligand ID: 521

Synonyms: Dexdor® | MPV 1440 | Precedex®
Approved drug PDB Ligand
dexmedetomidine is an approved drug (FDA (1999), EMA (2011))
Compound class: Synthetic organic
Comment: Dexmedetomidine is a somewhat selective α2-adrenoceptor agonist with sedative properties.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 28.68
Molecular weight 200.13
XLogP 3.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cccc(c1C)C(c1c[nH]cn1)C
Isomeric SMILES Cc1cccc(c1C)[C@@H](c1c[nH]cn1)C
InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChI Key CUHVIMMYOGQXCV-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1999), EMA (2011))
IUPAC Name Click here for help
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-3H-imidazole
International Nonproprietary Names Click here for help
INN number INN
6277 dexmedetomidine
Synonyms Click here for help
Dexdor® | MPV 1440 | Precedex®
Database Links Click here for help
BindingDB Ligand 50241196
CAS Registry No. 113775-47-6 (source: Scifinder)
ChEBI CHEBI:4466
ChEMBL Ligand CHEMBL778
DrugBank Ligand DB00633
DrugCentral Ligand 835
GtoPdb PubChem SID 135650174
PubChem CID 5311068
RCSB PDB Ligand CZX
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Wikipedia Dexmedetomidine