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IOBENGUANE I 123
ID: ALA1615777
Max Phase: Phase
Molecular Formula: C8H10IN3
Molecular Weight: 275.09
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (11): 123i-metaiodobenzylguanidine | 123i-mibg | 3-iodobenzylguanidine (123i) | Andreview | Iobenguane (123 i) | Iobenguane (123-i) | Iobenguane i 123 | Iobenguane i-123 | Iodine (123i) iobenguane | Metaiodobenzylguanidine i-123 | Mibg i-123
Synonyms from Alternative Forms(11):
Canonical SMILES: N=C(N)NCc1cccc([123I])c1
Standard 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
Standard InChI Key: PDWUPXJEEYOOTR-IUAIQHPESA-N
Associated Targets(Human)
Dopamine D1 receptor 9720 Activities
HERG 29587 Activities
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Dopamine transporter 10535 Activities
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Estrogen receptor alpha 17718 Activities
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Acetylcholinesterase 18204 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Mu opioid receptor 19785 Activities
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Monoamine oxidase A 11911 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Phosphodiesterase 3A 3309 Activities
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Dopamine D3 receptor 14368 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Thrombin 11687 Activities
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Thromboxane A2 receptor 5717 Activities
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Adenosine A3 receptor 15931 Activities
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Histamine H3 receptor 10389 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Androgen Receptor 11781 Activities
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Progesterone receptor 8562 Activities
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Cyclooxygenase-1 9233 Activities
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Phosphodiesterase 4A 1943 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Associated Targets(non-human)
Blood 1237 Activities
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Adrenal medulla 16 Activities
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Spleen 303 Activities
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Liver 4264 Activities
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Lung 635 Activities
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Rattus norvegicus 775804 Activities
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Heart 1007 Activities
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GABA receptor alpha-1 subunit 2848 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 275.09 | Molecular Weight (Monoisotopic): 274.9919 | AlogP: 1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.90 | Molecular Species: BASE | HBA: 1 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.75 | CX LogP: 1.69 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.43 | Np Likeness Score: -1.20 |
References
| 1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 2. Jang KS, Jung YW, Sherman PS, Quesada CA, Gu G, Raffel DM.. (2013) Synthesis and bioevaluation of [(18)F]4-fluoro-m-hydroxyphenethylguanidine ([(18)F]4F-MHPG): a novel radiotracer for quantitative PET studies of cardiac sympathetic innervation., 23 (6): [PMID:23416009] [10.1016/j.bmcl.2013.01.106] |
| 3. WHO Anatomical Therapeutic Chemical Classification, |
| 4. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |
| 5. Unpublished dataset, |
Source
Source(4):