| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409329
Max Phase: Preclinical
Molecular Formula: C21H34N4O4
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C21H34N4O4/c26-11-17-19(28)20(29)18(27)10-24(17)2-1-16-9-25(23-22-16)12-21-6-13-3-14(7-21)5-15(4-13)8-21/h9,13-15,17-20,26-29H,1-8,10-12H2/t13?,14?,15?,17-,18+,19-,20-,21?/m1/s1
Standard InChI Key: ZTZWHFUETQHGEU-AXDNBSMXSA-N
Associated Targets(non-human)
Bovine viral diarrhea virus 1 1277 Activities
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: 406.53 | Molecular Weight (Monoisotopic): 406.2580 | AlogP: -0.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.18 | CX LogP: 0.01 | CX LogD: -0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 0.11 |
References
| 1. Howe JD, Smith N, Lee MJ, Ardes-Guisot N, Vauzeilles B, Désiré J, Baron A, Blériot Y, Sollogoub M, Alonzi DS, Butters TD.. (2013) Novel imino sugar α-glucosidase inhibitors as antiviral compounds., 21 (16): [PMID:23582447] [10.1016/j.bmc.2013.03.014] |
Source
Source(1):