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ID: ALA2442777
Max Phase: Preclinical
Molecular Formula: C14H20N2O4
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20N2O4/c1-8-12(18)14(20)13(19)10(15-8)7-11(17)16-9-5-3-2-4-6-9/h2-6,8,10,12-15,18-20H,7H2,1H3,(H,16,17)/t8-,10+,12+,13+,14+/m0/s1
Standard InChI Key: FHXBMYLMALYFIH-UCVINUNTSA-N
Associated Targets(Human)
Alpha-L-fucosidase I 304 Activities
Associated Targets(non-human)
Beta-galactosidase 500 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha-galactosidase 362 Activities
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Alpha-L-fucosidase I 23 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: 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 |
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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: 280.32 | Molecular Weight (Monoisotopic): 280.1423 | AlogP: -0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 8.08 | CX LogP: -0.63 | CX LogD: -1.39 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.27 |
References
| 1. Kato A, Okaki T, Ifuku S, Sato K, Hirokami Y, Iwaki R, Kamori A, Nakagawa S, Adachi I, Kiria PG, Onomura O, Minato D, Sugimoto K, Matsuya Y, Toyooka N.. (2013) Synthesis and biological evaluation of N-(2-fluorophenyl)-2β-deoxyfuconojirimycin acetamide as a potent inhibitor for α-l-fucosidases., 21 (21): [PMID:24026016] [10.1016/j.bmc.2013.08.028] |
Source
Source(1):