terbutaline   

GtoPdb Ligand ID: 560

Synonyms: Brethine® | Bricanyl® | KWD-2019 | terbutalin
terbutaline is an approved drug (FDA (1974))
Compound class: Synthetic organic
Comment: Terbutaline is a fast-acting β2-adrenoceptor agonist (sympathomimetic) drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 72.72
Molecular weight 225.14
XLogP 1.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(c1cc(O)cc(c1)O)CNC(C)(C)C
Isomeric SMILES OC(c1cc(O)cc(c1)O)CNC(C)(C)C
InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
InChI Key XWTYSIMOBUGWOL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1974))
Prodrug bambuterol
IUPAC Name
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
International Nonproprietary Names
INN number INN
2616 terbutaline
Synonyms
Brethine® | Bricanyl® | KWD-2019 | terbutalin
Database Links
BindingDB Ligand 25770
CAS Registry No. 23031-25-6 (source: Scifinder)
ChEBI CHEBI:9449
ChEMBL Ligand CHEMBL1760
DrugBank Ligand DB00871
DrugCentral Ligand 2598
GtoPdb PubChem SID 135651244
PubChem CID 5403
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Wikipedia Terbutaline