IOBENGUANE I 131


Synonyms	(131i)-mibg 131 i-mibg 131i-mibg 3-iodobenzylguanidine (131i) 3-iodobenzylguanidine, i-131 Azedra I-131 metaiodobenzylguanidine Iobenguane (131 i) Iobenguane (131i) Iobenguane i 131 Iobenguane i-131 Iobenguane, i-131 Iodine (131i) iobenguane M131ibg Metaiodobenzylguanidine i-131 Mibg i-131
Status
Molecule Category	UNKNOWN
UNII	Q461L7AK4R
EPA CompTox	DTXSID30228311


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PDWUPXJEEYOOTR-JRGAVVOBSA-N
Smiles	N=C(N)NCc1cccc([131I])c1
InChI	InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H10IN3
Molecular Weight	279.1
AlogP	1.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	61.9
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	12.0

Bioactivity

Mechanism of Action	Action	Reference
Norepinephrine transporter substrate	SUBSTRATE	FDA


Protein: Norepinephrine transporter Description: Sodium-dependent noradrenaline transporter Organism : Homo sapiens P23975 ENSG00000103546

Cross References

Resources	Reference
ChEBI	135997
ChEMBL	CHEMBL1615779
DrugCentral	4577
FDA SRS	Q461L7AK4R
SureChEMBL	SCHEMBL13092741
ZINC	ZINC000100521112

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).