| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA108023
Max Phase: Preclinical
Molecular Formula: C6H12FNO3
Molecular Weight: 165.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1NC[C@@H](F)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H12FNO3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Standard InChI Key: KXZREBFWDJJIRA-KVTDHHQDSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Associated Targets(non-human)
Alpha-mannosidase 2C1 19 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: 165.16 | Molecular Weight (Monoisotopic): 165.0801 | AlogP: -1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 7.13 | CX LogP: -1.99 | CX LogD: -2.18 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.36 | Np Likeness Score: 1.62 |
References
| 1. Berger A, Dax K, Gradnig G, Grassberger V, Stutz A, Ungerank M, Legler G, Bause E. (1992) Synthesis and biological activity of C-6 modified derivatives of the glucosidase inhibitor 1-deoxynojirimycin., 2 (1): [10.1016/S0960-894X(00)80648-4] |
Source
Source(1):