| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2011627
Max Phase: Preclinical
Molecular Formula: C10H21NO3
Molecular Weight: 203.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC[C@@H](O)[C@@H](O)[C@H]1CO
Standard InChI: InChI=1S/C10H21NO3/c1-2-3-5-11-6-4-9(13)10(14)8(11)7-12/h8-10,12-14H,2-7H2,1H3/t8-,9-,10+/m1/s1
Standard InChI Key: IODUPADKAVXSTI-BBBLOLIVSA-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: 203.28 | Molecular Weight (Monoisotopic): 203.1521 | AlogP: -0.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.93 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 8.96 | CX LogP: -0.49 | CX LogD: -2.05 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: 1.23 |
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):