A-1262543   Click here for help

GtoPdb Ligand ID: 13181

Synonyms: A1262543
Compound class: Synthetic organic
Comment: A-1262543 is an α2B-adrenoceptor partial agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 48.78
Molecular weight 306.29
XLogP 1.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=CN=C1)C2=CC(=CC=C2NC3=NCCN3)C(F)(F)F
Isomeric SMILES N1=CC(=CC=C1)C2=C(C=CC(=C2)C(F)(F)F)NC=3NCCN3
InChI InChI=1S/C15H13F3N4/c16-15(17,18)11-3-4-13(22-14-20-6-7-21-14)12(8-11)10-2-1-5-19-9-10/h1-5,8-9H,6-7H2,(H2,20,21,22)
InChI Key JSFHZFONOQNFFD-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α2B-adrenoceptor Rn Agonist Partial agonist 8.4 pEC50 - 1
pEC50 8.4 [1]