[3H]rauwolscine   Click here for help

GtoPdb Ligand ID: 223

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Please note that the structure shown here does not specify the position of the tritiated hydrogen atoms.
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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 2
Topological polar surface area 65.56
Molecular weight 354.19
XLogP 2.72
No. Lipinski's rules broken 0
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Canonical SMILES COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1
Isomeric SMILES COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
α2C-adrenoceptor Hs Antagonist Antagonist 9.9 pKd - 1-2
pKd 9.9 [1-2]
α2A-adrenoceptor Hs Antagonist Antagonist 9.5 pKd - 1-2
pKd 9.5 [1-2]
α2B-adrenoceptor Hs Antagonist Antagonist 9.4 pKd - 1-2
pKd 9.4 [1-2]
5-HT2B receptor Hs Antagonist Antagonist 8.4 pKd - 3
pKd 8.4 [3]
Ligand mentioned in the following text fields