| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350284
Max Phase: Preclinical
Molecular Formula: C12H17NO5
Molecular Weight: 255.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C
Standard InChI: InChI=1S/C12H17NO5/c1-3-17-12(16)7-4-9(18-6(7)2)10-11(15)8(14)5-13-10/h4,8,10-11,13-15H,3,5H2,1-2H3/t8-,10+,11-/m1/s1
Standard InChI Key: HQEANUUDGAQVBA-DVVUODLYSA-N
Associated Targets(Human)
Alpha-L-fucosidase I 304 Activities
Alpha-galactosidase A 5444 Activities
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Beta-galactosidase 339 Activities
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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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Beta-galactosidase 64 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: 255.27 | Molecular Weight (Monoisotopic): 255.1107 | AlogP: 0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 7.93 | CX LogP: -0.22 | CX LogD: -0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: 0.38 |
References
| 1. Moreno-Vargas AJ, Demange R, Fuentes J, Robina I, Vogel P.. (2002) Synthesis of [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]-5-methylfuran-4-carboxylic acid derivatives: new leads as selective beta-galactosidase inhibitors., 12 (17): [PMID:12161128] [10.1016/s0960-894x(02)00397-9] |
Source
Source(1):