(+)-adrenaline   Click here for help

GtoPdb Ligand ID: 4450

Synonyms: (S)-(+)-adrenaline | (S)-adrenaline
PDB Ligand
Comment: One of the two enantiomers of adrenaline found in the INN-assigned preparation (±)-adrenaline (racepinefrine).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 72.72
Molecular weight 183.09
XLogP 0.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNCC(c1ccc(c(c1)O)O)O
Isomeric SMILES CNC[C@H](c1ccc(c(c1)O)O)O
InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
InChI Key UCTWMZQNUQWSLP-SECBINFHSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1D-adrenoceptor Hs Agonist Full agonist 6.0 pKi - 1
pKi 6.0 [1]
α1B-adrenoceptor Hs Agonist Full agonist 5.1 pKi - 1
pKi 5.1 [1]
α1A-adrenoceptor Hs Agonist Full agonist 5.0 pKi - 1
pKi 5.0 [1]