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N-[11C]guanyl-m-octopamine
ID: ALA228056
Chembl Id: CHEMBL228056
PubChem CID: 16221747
Max Phase: Preclinical
Molecular Formula: C9H13N3O2
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N=[11C](N)NCC(O)c1cccc(O)c1
Standard InChI: InChI=1S/C9H13N3O2/c10-9(11)12-5-8(14)6-2-1-3-7(13)4-6/h1-4,8,13-14H,5H2,(H4,10,11,12)/i9-1
Standard InChI Key: KLSWXMRLMRXUNK-RVRFMXCPSA-N
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 195.22 | Molecular Weight (Monoisotopic): 195.1008 | AlogP: -0.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.36 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 11.88 | CX LogP: -0.57 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.34 | Np Likeness Score: 0.35 |
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] |
