| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4475419
Max Phase: Preclinical
Molecular Formula: C18H31N5O5
Molecular Weight: 397.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1
Standard InChI: InChI=1S/C18H31N5O5/c1-2-7-12-10-22(21-20-12)9-6-4-3-5-8-19-17-16(26)15(25)14(24)13-11-28-18(27)23(13)17/h10,13-17,19,24-26H,2-9,11H2,1H3/t13-,14-,15+,16+,17+/m1/s1
Standard InChI Key: HSQDVSJTSXTCOQ-NRKLIOEPSA-N
Associated Targets(Human)
Lysosomal alpha-mannosidase 172 Activities
Associated Targets(non-human)
Alpha-mannosidase 234 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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Beta-galactosidase 1278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 397.48 | Molecular Weight (Monoisotopic): 397.2325 | AlogP: -0.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.97 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 7.81 | CX LogP: 0.42 | CX LogD: -0.14 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.50 |
References
| 1. Rísquez-Cuadro R, Matsumoto R, Ortega-Caballero F, Nanba E, Higaki K, García Fernández JM, Ortiz Mellet C.. (2019) Pharmacological Chaperones for the Treatment of α-Mannosidosis., 62 (12): [PMID:31017416] [10.1021/acs.jmedchem.9b00153] |
Source
Source(1):