[125I]EXP985   Click here for help

GtoPdb Ligand ID: 3942

Synonyms: [125I]-EXP985
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 121.61
Molecular weight 667.1
XLogP 8.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)NCCc1ccc(c(c1)I)O)Cl
Isomeric SMILES CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)NCCc1ccc(c(c1)[125I])O)Cl
InChI InChI=1S/C29H27ClIN7O2/c1-2-5-25-33-27(30)26(29(40)32-15-14-18-10-13-24(39)23(31)16-18)38(25)17-19-8-11-20(12-9-19)21-6-3-4-7-22(21)28-34-36-37-35-28/h3-4,6-13,16,39H,2,5,14-15,17H2,1H3,(H,32,40)(H,34,35,36,37)/i31-2
InChI Key WMCDNTWPKXBICS-DYSJZCPFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-N-[2-(4-hydroxy-3-iodanylphenyl)ethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
Synonyms Click here for help
[125I]-EXP985
Database Links Click here for help
GtoPdb PubChem SID 178100770
PubChem CID 73755063
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