betaxolol   Click here for help

GtoPdb Ligand ID: 549

Synonyms: betaxolol HCl | Betoptic® | Kerlone® | SL-75212-10
Approved drug
betaxolol is an approved drug (FDA (1985))
Compound class: Synthetic organic
Comment: Betaxolol is a cardioselective β1-adrenoceptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 50.72
Molecular weight 307.21
XLogP 2.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C
Isomeric SMILES OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C
InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
InChI Key NWIUTZDMDHAVTP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1985))
IUPAC Name Click here for help
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
International Nonproprietary Names Click here for help
INN number INN
4530 betaxolol
Synonyms Click here for help
betaxolol HCl | Betoptic® | Kerlone® | SL-75212-10
Database Links Click here for help
BindingDB Ligand 50026854
CAS Registry No. 63659-18-7 (source: Scifinder)
ChEBI CHEBI:101354
ChEMBL Ligand CHEMBL423
DrugBank Ligand DB00195
DrugCentral Ligand 356
GtoPdb PubChem SID 135649987
PubChem CID 2369
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Wikipedia Betaxolol