IOBENGUANE I 123

ID: ALA1615777

Chembl Id: CHEMBL1615777

Cas Number: 76924-93-1

PubChem CID: 135326

Max Phase: Phase

Molecular Formula: C8H10IN3

Molecular Weight: 275.09

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 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 | Iobenguane I 123|Andreview|IOBENGUANE I-123|Iobenguane (123I)|76924-93-1|123I-MIBG|Iobenguane (123 i)|Iobenguane (123-i)|Mibg i-123|Iodine (123i) iobenguane|m-Iodobenzylguanidine-123I|123i-metaiodobenzylguanidine|P2TH1XYZ84|Metaiodobenzylguanidine i-123|3-IodobeShow More⌵

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

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

Calculated 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: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

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 Unpublished dataset, 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):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification