ID: ALA350076
Chembl Id: CHEMBL350076
PubChem CID: 450806
Max Phase: Preclinical
Molecular Formula: C8H10FNO3
Molecular Weight: 187.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC(O)c1cc(O)c(O)cc1[18F]
Standard InChI: InChI=1S/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2/i9-1
Standard InChI Key: SBUQBFTXTZSRMH-RVRFMXCPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 187.17 | Molecular Weight (Monoisotopic): 187.0645 | AlogP: 0.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.71 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.31 | CX Basic pKa: 9.17 | CX LogP: -0.78 | CX LogD: -1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.50 | Np Likeness Score: 0.40 |
| 1. Ding YS, Fowler JS, Gatley SJ, Dewey SL, Wolf AP.. (1991) Synthesis of high specific activity (+)- and (-)-6-[18F]fluoronorepinephrine via the nucleophilic aromatic substitution reaction., 34 (2): [PMID:1995899] [10.1021/jm00106a043] |
Source(1):
