celiprolol   Click here for help

GtoPdb Ligand ID: 9064

Synonyms: Celectol® | REV 5320 | Selectol® | ST-1396 | ST1396
Approved drug
celiprolol is an approved drug (UK (2009))
Compound class: Synthetic organic
Comment: Celiprolol is a cardioselective β1-adrenoceptor antagonist, but also displays weak partial agonist (sympathomimetic) action at β2-adrenoceptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 90.9
Molecular weight 379.25
XLogP 1.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC
Isomeric SMILES CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC
InChI InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
InChI Key JOATXPAWOHTVSZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (UK (2009))
IUPAC Name Click here for help
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
International Nonproprietary Names Click here for help
INN number INN
3979 celiprolol
Synonyms Click here for help
Celectol® | REV 5320 | Selectol® | ST-1396 | ST1396
Database Links Click here for help
CAS Registry No. 56980-93-9 (source: PubChem)
ChEMBL Ligand CHEMBL27810
DrugBank Ligand DB04846
DrugCentral Ligand 569
GtoPdb PubChem SID 315661149
PubChem CID 2663
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Wikipedia Celiprolol