[125I]GTI   Click here for help

GtoPdb Ligand ID: 3250

Synonyms: serotonin-5-O-carboxymethyl-glycyl-(125I)tyrosinamide [3]
 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 7
Hydrogen bond donors 6
Rotatable bonds 13
Topological polar surface area 172.56
Molecular weight 579.1
XLogP 0.96
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1c[nH]c2c1cc(OCC(=O)NCC(=O)NC(C(=O)N)Cc1ccc(c(c1)I)O)cc2
Isomeric SMILES NCCc1c[nH]c2c1cc(OCC(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(c(c1)[125I])O)cc2
InChI InChI=1S/C23H26IN5O5/c24-17-7-13(1-4-20(17)30)8-19(23(26)33)29-21(31)11-28-22(32)12-34-15-2-3-18-16(9-15)14(5-6-25)10-27-18/h1-4,7,9-10,19,27,30H,5-6,8,11-12,25H2,(H2,26,33)(H,28,32)(H,29,31)/t19-/m0/s1/i24-2
InChI Key JVQSCVCNDUJMMW-BYWNROPASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[2-(2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetamido)acetamido]-3-[4-hydroxy-3-(125I)iodophenyl]propanamide
Synonyms Click here for help
serotonin-5-O-carboxymethyl-glycyl-(125I)tyrosinamide [3]
Database Links Click here for help
GtoPdb PubChem SID 135651108
PubChem CID 73755035
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