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ID: ALA3216774
Max Phase: Preclinical
Molecular Formula: C15H34Cl2N2O4
Molecular Weight: 304.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl.Cl
Standard InChI: InChI=1S/C15H32N2O4.2ClH/c1-2-3-4-5-6-7-8-9-17-11-10(16)12(18)14(20)15(21)13(11)19;;/h10-15,17-21H,2-9,16H2,1H3;2*1H/t10-,11+,12-,13-,14+,15+;;/m0../s1
Standard InChI Key: OKCXWJYVJDMPCV-XSFYTGLUSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
Ceramide glucosyltransferase 308 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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Alpha-galactosidase 362 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: 304.43 | Molecular Weight (Monoisotopic): 304.2362 | AlogP: -0.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.97 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 8.79 | CX LogP: -0.02 | CX LogD: -1.44 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.32 | Np Likeness Score: 0.75 |
References
| 1. Trapero A, Llebaria A.. (2011) The myo-1,2-Diaminocyclitol Scaffold Defines Potent Glucocerebrosidase Activators and Promising Pharmacological Chaperones for Gaucher Disease., 2 (8): [PMID:24900357] [10.1021/ml200098j] |
Source
Source(1):