Details of the Drug

General Information of Drug (ID: DM80OEZ)

Drug Name

Iobenguane I-123

Synonyms

Iobenguane (123I); UNII-P2TH1XYZ84; m-Iodobenzylguanidine-123I; P2TH1XYZ84; Adreview; Iobenguane I 123; 123I-MIBG; 2-[(3-iodanylphenyl)methyl]guanidine; 76924-93-1; Iodine-123 metaiodobenzylguanidine; m-(123I)Iodobenzylguanidine; Iobenguane I 123 [USAN]; MyoMIBG-I 123 (TN); (123I)-m-Iodobenzylguanidine; AC1L367T; AC1Q50E3; CHEMBL1615777; SCHEMBL13158600; (123)I-MIBG; CHEBI:135134; 123 iodine metaiodobenzylguanidine; MOLI000966; 3-Iodobenzylguanidine (123I) (JAN); Guanidine, ((3-iodo(123I)phenyl)methyl)-; D01729

Indication

Disease Entry	ICD 11	Status	REF
Neuroendocrine cancer	2B72.1	Approved	[1]
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ATC Code

V09IX01: Iobenguane I-123

V09IX: Other diagnostic radiopharmaceuticals for tumour detection

V09I: TUMOUR DETECTION

V09: DIAGNOSTIC RADIOPHARMACEUTICALS

V: VARIOUS

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

271.09

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C8H10IN3
IUPAC Name: 2-[(3-(123I)iodanylphenyl)methyl]guanidine
Canonical SMILES: C1=CC(=CC(=C1)[123I])CN=C(N)N
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
InChIKey: PDWUPXJEEYOOTR-IUAIQHPESA-N

Cross-matching ID

PubChem CID: 135326
ChEBI ID: CHEBI:135134
CAS Number: 76924-93-1
TTD ID: D02JIS
VARIDT ID: DR01096

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Neuroendocrine cancer

ICD Disease Classification

2B72.1

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 926).