labetalol   

GtoPdb Ligand ID: 7207

Synonyms: AH-5158A | Normodyne® | SCH-15719W | Trandate®
labetalol is an approved drug (FDA (1984))
Compound class: Synthetic organic
Comment: Marketed formulations may contain labetalol hydrochloride (PubChem CID 71412).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 96.57
Molecular weight 328.18
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=N)O)O)O
Isomeric SMILES CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=N)O)O)O
InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
InChI Key SGUAFYQXFOLMHL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1984))
IUPAC Name
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid
International Nonproprietary Names
INN number INN
3941 labetalol
Synonyms
AH-5158A | Normodyne® | SCH-15719W | Trandate®
Database Links
CAS Registry No. 36894-69-6
ChEMBL Ligand CHEMBL429
DrugBank Ligand DB00598
DrugCentral Ligand 1531
GtoPdb PubChem SID 178103782
PubChem CID 3869
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Wikipedia Labetalol