ID: ALA2442537
Max Phase: Preclinical
Molecular Formula: C12H12FN
Molecular Weight: 189.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1[18F]
Standard InChI: InChI=1S/C12H12FN/c1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13/h1,3-6,11-12,14H,7-8H2/t11-,12-/m1/s1/i7D2,13-1
Standard InChI Key: NYDFHNRLRLOAGB-CSGOTEPJSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 189.23 | Molecular Weight (Monoisotopic): 189.0954 | AlogP: 1.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.03 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.85 | CX LogP: 2.12 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -0.48 |
| 1. Nag S, Lehmann L, Kettschau G, Toth M, Heinrich T, Thiele A, Varrone A, Halldin C.. (2013) Development of a novel fluorine-18 labeled deuterated fluororasagiline ([(18)F]fluororasagiline-D2) radioligand for PET studies of monoamino oxidase B (MAO-B)., 21 (21): [PMID:24012376] [10.1016/j.bmc.2013.08.019] |
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