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ID: ALA5273424
Max Phase: Preclinical
Molecular Formula: C8H13F2NO3
Molecular Weight: 209.19
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2CC(F)(F)CN12
Standard InChI: InChI=1S/C8H13F2NO3/c9-8(10)1-4-6(13)7(14)5(2-12)11(4)3-8/h4-7,12-14H,1-3H2/t4-,5-,6-,7-/m1/s1
Standard InChI Key: YBMGHYUDAQSPAD-DBRKOABJSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Alpha-mannosidase 234 Activities
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Alpha-galactosidase 362 Activities
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Alpha-L-fucosidase 1 358 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 209.19 | Molecular Weight (Monoisotopic): 209.0863 | AlogP: -1.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 5.61 | CX LogP: -1.01 | CX LogD: -1.02 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.51 | Np Likeness Score: 1.34 |
References
| 1. Li YX, Wang JZ, Shimadate Y, Kise M, Kato A, Jia YM, Fleet GWJ, Yu CY.. (2022) C-6 fluorinated casuarines as highly potent and selective amyloglucosidase inhibitors: Synthesis and structure-activity relationship study., 244 [PMID:36332547] [10.1016/j.ejmech.2022.114852] |
Source
Source(1):