[11C]epinephrine

ID: ALA227634

Chembl Id: CHEMBL227634

PubChem CID: 6420088

Max Phase: Preclinical

Molecular Formula: C9H13NO3

Molecular Weight: 183.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: [11C]-Epinephrine | [11C]Epinephrine|[11C]-Epinephrine|[11C]EPI|CHEMBL227634

Canonical SMILES:  [11CH3]NC[C@H](O)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1/i1-1

Standard InChI Key:  UCTWMZQNUQWSLP-UTDSSMFPSA-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: 183.21

Molecular Weight (Monoisotopic): 183.0895

AlogP: 0.35

#Rotatable Bonds: 3

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: 8.91

CX LogP: -0.43

CX LogD: -1.63

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.51

Np Likeness Score: 1.12

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]

Source

Source(1):

• Scientific Literature