| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2012656
Max Phase: Preclinical
Molecular Formula: C25H48N2O5
Molecular Weight: 456.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
Standard InChI: InChI=1S/C25H48N2O5/c1-3-5-7-9-11-13-15-17-26-19-20(22(29)24(31)23(30)21(19)28)27(25(26)32)18-16-14-12-10-8-6-4-2/h19-24,28-31H,3-18H2,1-2H3/t19-,20+,21-,22-,23+,24+/m0/s1
Standard InChI Key: VMWMAUABGMKKID-JGQJCFNXSA-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: 456.67 | Molecular Weight (Monoisotopic): 456.3563 | AlogP: 3.42 | #Rotatable Bonds: 16 |
| Polar Surface Area: 104.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: 0.25 |
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):