| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409330
Max Phase: Preclinical
Molecular Formula: C23H38N4O4
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C23H38N4O4/c28-13-19-21(30)22(31)20(29)12-26(19)4-2-1-3-18-11-27(25-24-18)14-23-8-15-5-16(9-23)7-17(6-15)10-23/h11,15-17,19-22,28-31H,1-10,12-14H2/t15?,16?,17?,19-,20+,21-,22-,23?/m1/s1
Standard InChI Key: OXAYEPHDICAEMB-BUGVNMIWSA-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: 434.58 | Molecular Weight (Monoisotopic): 434.2893 | AlogP: 0.58 | #Rotatable Bonds: 8 |
| 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: 8.08 | CX LogP: 0.75 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: 0.09 |
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):