[125I]DOI   

GtoPdb Ligand ID: 169

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 44.48
Molecular weight 321.02
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(I)c(cc1CC(N)C)OC
Isomeric SMILES COc1cc([125I])c(cc1CC(N)C)OC
InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/i12-2
InChI Key BGMZUEKZENQUJY-DACUFJSSSA-N
References
1. Blair JB, Kurrasch-Orbaugh D, Marona-Lewicka D, Cumbay MG, Watts VJ, Barker EL, Nichols DE. (2000)
Effect of ring fluorination on the pharmacology of hallucinogenic tryptamines.
J. Med. Chem., 43 (24): 4701-10. [PMID:11101361]
2. Fitzgerald LW, Conklin DS, Krause CM, Marshall AP, Patterson JP, Tran DP, Iyer G, Kostich WA, Largent BL, Hartig PR. (1999)
High-affinity agonist binding correlates with efficacy (intrinsic activity) at the human serotonin 5-HT2A and 5-HT2C receptors: evidence favoring the ternary complex and two-state models of agonist action.
J. Neurochem., 72 (5): 2127-34. [PMID:10217294]