ID: ALA227708

Max Phase: Preclinical

Molecular Formula: C10H15NO2

Molecular Weight: 181.24

Molecule Type: Small molecule

Representations

Synonyms (1): [11C]-M-Hydroxyephedrine
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H](N[11CH3])[C@H](O)c1cccc(O)c1

Standard InChI:  InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-4-3-5-9(12)6-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1/i2-1

Standard InChI Key:  KEEFJRKWMCQJLN-CGGDJVLNSA-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

Properties

Molecular Weight: 181.24

Molecular Weight (Monoisotopic): 181.1103

AlogP: 1.03

#Rotatable Bonds: 3

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 9.74

CX LogP: 0.29

CX LogD: -1.01

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: 0.83

References

1. Raffel DM, Jung YW, Gildersleeve DL, Sherman PS, Moskwa JJ, Tluczek LJ, Chen W..  (2007)  Radiolabeled phenethylguanidines: novel imaging agents for cardiac sympathetic neurons and adrenergic tumors.,  50  (9): [PMID:17419605] [10.1021/jm061398y]

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]

Source

Source(1):

• Scientific Literature