| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409328
Max Phase: Preclinical
Molecular Formula: C20H32N4O4
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C20H32N4O4/c25-10-16-18(27)19(28)17(26)9-23(16)7-15-8-24(22-21-15)11-20-4-12-1-13(5-20)3-14(2-12)6-20/h8,12-14,16-19,25-28H,1-7,9-11H2/t12?,13?,14?,16-,17+,18-,19-,20?/m1/s1
Standard InChI Key: MSOUCBBDNBJRTC-RCJNMEOKSA-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: 392.50 | Molecular Weight (Monoisotopic): 392.2424 | AlogP: -0.25 | #Rotatable Bonds: 5 |
| 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: 5.45 | CX LogP: -0.22 | CX LogD: -0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: 0.03 |
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):