| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344202
Max Phase: Preclinical
Molecular Formula: C7H15NO4
Molecular Weight: 177.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCC1(O)[C@H](O)CNC[C@@H]1O
Standard InChI: InChI=1S/C7H15NO4/c9-2-1-7(12)5(10)3-8-4-6(7)11/h5-6,8-12H,1-4H2/t5-,6+,7?
Standard InChI Key: IUTXEDRZJXTZSN-MEKDEQNOSA-N
Associated Targets(Human)
Lysosomal alpha-mannosidase 172 Activities
PBMC 10003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
B cell 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Jurkat 10389 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 177.20 | Molecular Weight (Monoisotopic): 177.1001 | AlogP: -2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.95 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 8.55 | CX LogP: -2.96 | CX LogD: -4.14 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.32 | Np Likeness Score: 1.75 |
References
| 1. Markad PR, Sonawane DP, Ghosh S, Chopade BA, Kumbhar N, Louat T, Herman J, Waer M, Herdewijn P, Dhavale DD.. (2014) γ-Hydroxyethyl piperidine iminosugar and N-alkylated derivatives: a study of their activity as glycosidase inhibitors and as immunosuppressive agents., 22 (21): [PMID:25305010] [10.1016/j.bmc.2014.09.034] |
Source
Source(1):