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
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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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (UK (2009))
IUPAC Name Click here for help
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