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ID: ALA2164030
Max Phase: Preclinical
Molecular Formula: C23H43NO5S
Molecular Weight: 445.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
Standard InChI: InChI=1S/C23H43NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-23-24-22-21(29-23)20(27)19(26)18(17-25)28-22/h18-22,25-27H,2-17H2,1H3/t18-,19-,20+,21-,22+/m1/s1
Standard InChI Key: ZVRXGEUSJZSNPF-BDHVOXNPSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Associated Targets(non-human)
Beta-galactosidase 1278 Activities
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Alpha-galactosidase 362 Activities
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Uncharacterized protein 99 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: 445.67 | Molecular Weight (Monoisotopic): 445.2862 | AlogP: 4.39 | #Rotatable Bonds: 16 |
| Polar Surface Area: 91.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: 6.16 | CX LogD: 6.16 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: 0.79 |
References
| 1. Castilla J, Rísquez R, Cruz D, Higaki K, Nanba E, Ohno K, Suzuki Y, Díaz Y, Ortiz Mellet C, García Fernández JM, Castillón S.. (2012) Conformationally-locked N-glycosides with selective β-glucosidase inhibitory activity: identification of a new non-iminosugar-type pharmacological chaperone for Gaucher disease., 55 (15): [PMID:22762530] [10.1021/jm3006178] |
Source
Source(1):