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
Bioactivity Comments
This drug is a non-selective adrenoceptor agonist.
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Hs Antagonist Antagonist 8.2 pKi - 1
pKi 8.2 (Ki 5.84x10-9 M) [1]
β2-adrenoceptor Hs Antagonist Antagonist 8.0 pKi - 1
pKi 8.0 (Ki 1.1x10-8 M) [1]
α1D-adrenoceptor Hs Antagonist Antagonist 6.6 pKi - 1
pKi 6.6 (Ki 2.56x10-7 M) [1]