| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3220377
Max Phase: Preclinical
Molecular Formula: C20H34N2O6
Molecular Weight: 398.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C20H34N2O6/c23-13(22-20-7-10-4-11(8-20)6-12(5-10)9-20)2-1-3-21-14-15(24)17(26)19(28)18(27)16(14)25/h10-12,14-19,21,24-28H,1-9H2,(H,22,23)/t10?,11?,12?,14-,15-,16-,17+,18-,19-,20?/m0/s1
Standard InChI Key: ZCBWMOKKDHIHIF-YVCMGZFQSA-N
Associated Targets(Human)
Beta-glucosidase 258 Activities
Beta-glucocerebrosidase 14647 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Alpha-galactosidase 362 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-glucosidase 120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-galactosidase 500 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: 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: 398.50 | Molecular Weight (Monoisotopic): 398.2417 | AlogP: -1.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 8.40 | CX LogP: -1.94 | CX LogD: -2.98 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -0.02 |
References
| 1. Trapero A, Egido-Gabas M, Llebaria A. (2013) Adamantane substituted aminocyclitols as pharmacological chaperones for Gaucher disease, 4 (12): [10.1039/C3MD00217A] |
Source
Source(1):