[18F]4-fluoro-m-hydroxyphenethylguanidine

ID: ALA2335071

Chembl Id: CHEMBL2335071

Cas Number: 1426298-34-1

PubChem CID: 71568799

Max Phase: Preclinical

Molecular Formula: C9H12FN3O

Molecular Weight: 197.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCc1ccc([18F])c(O)c1

Standard InChI:  InChI=1S/C9H12FN3O/c10-7-2-1-6(5-8(7)14)3-4-13-9(11)12/h1-2,5,14H,3-4H2,(H4,11,12,13)/i10-1

Standard InChI Key:  DBVYMDMGVRXUPK-LMANFOLPSA-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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 197.21

Molecular Weight (Monoisotopic): 197.0964

AlogP: 0.56

#Rotatable Bonds: 3

Polar Surface Area: 82.13

Molecular Species: BASE

HBA: 2

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: 12.32

CX LogP: 0.63

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: -0.05

References

1. 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]

2. Jang KS, Jung YW, Gu G, Koeppe RA, Sherman PS, Quesada CA, Raffel DM..  (2013)  4-[18F]Fluoro-m-hydroxyphenethylguanidine: a radiopharmaceutical for quantifying regional cardiac sympathetic nerve density with positron emission tomography.,  56  (18): [PMID:23965035] [10.1021/jm400770g]

Source

Source(1):

• Scientific Literature