| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2332207
Max Phase: Preclinical
Molecular Formula: C11H14FNO
Molecular Weight: 195.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(C)[C@H](C[18F])Cc1ccco1
Standard InChI: InChI=1S/C11H14FNO/c1-3-6-13(2)10(9-12)8-11-5-4-7-14-11/h1,4-5,7,10H,6,8-9H2,2H3/t10-/m0/s1/i12-1
Standard InChI Key: XBKZEROHOXZUGT-LRAGLOQXSA-N
Associated Targets(Human)
Cortex (4 Activities)
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 |
|---|
Properties
| Molecular Weight: 195.24 | Molecular Weight (Monoisotopic): 195.1059 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 16.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.69 | CX LogP: 1.52 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -1.40 |
References
| 1. Nag S, Kettschau G, Heinrich T, Varrone A, Lehmann L, Gulyas B, Thiele A, Keller É, Halldin C.. (2013) Synthesis and biological evaluation of novel propargyl amines as potential fluorine-18 labeled radioligands for detection of MAO-B activity., 21 (1): [PMID:23211968] [10.1016/j.bmc.2012.10.050] |
Source
Source(1):