3-iodothyronamine   Click here for help

GtoPdb Ligand ID: 2145

Synonyms: T1AM
Comment: 3-Iodothyronamine is an endogenous thyronamine and derivative of thyroid hormone. It acts as a high-affinity ligand for the trace amine-associated receptor TAAR1 [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 55.48
Molecular weight 355.01
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCc1ccc(cc1)Oc1ccc(c(c1)I)O
Isomeric SMILES NCCc1ccc(cc1)Oc1ccc(c(c1)I)O
InChI InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2
InChI Key HCYGDNGLWSZCCA-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
4-[4-(2-aminoethyl)phenoxy]-2-iodophenol
Synonyms Click here for help
T1AM
Database Links Click here for help
BindingDB Ligand 50181801
ChEBI CHEBI:437204
ChEMBL Ligand CHEMBL201002
GtoPdb PubChem SID 135649737
PubChem CID 11501277
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