| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2011642
Max Phase: Preclinical
Molecular Formula: C21H37NO4
Molecular Weight: 367.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1[C@H](O)CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H]1O
Standard InChI: InChI=1S/C21H37NO4/c23-18-12-22(13-19(24)20(18)25)4-2-1-3-5-26-14-21-9-15-6-16(10-21)8-17(7-15)11-21/h15-20,23-25H,1-14H2/t15?,16?,17?,18-,19+,20+,21?
Standard InChI Key: VWKORMGUKPBDIL-UQCNXYBZSA-N
Associated Targets(Human)
Beta-glucosidase 258 Activities
Associated Targets(non-human)
Ceramide glucosyltransferase 150 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.53 | Molecular Weight (Monoisotopic): 367.2723 | AlogP: 1.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 8.37 | CX LogP: 1.53 | CX LogD: 0.52 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 0.19 |
References
| 1. van den Berg RJ, Wennekes T, Ghisaidoobe A, Donker-Koopman WE, Strijland A, Boot RG, van der Marel GA, Aerts JM, Overkleeft HS.. (2011) Assessment of partially deoxygenated deoxynojirimycin derivatives as glucosylceramide synthase inhibitors., 2 (7): [PMID:24900342] [10.1021/ml200050s] |
Source
Source(1):