| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409324
Max Phase: Preclinical
Molecular Formula: C30H52N4O5
Molecular Weight: 548.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C30H52N4O5/c35-19-26-28(37)29(38)27(36)18-33(26)9-7-5-3-1-2-4-6-8-10-34-17-25(31-32-34)20-39-21-30-14-22-11-23(15-30)13-24(12-22)16-30/h17,22-24,26-29,35-38H,1-16,18-21H2/t22?,23?,24?,26-,27+,28-,29-,30?/m1/s1
Standard InChI Key: DUXBGDVYIQLMGX-QSQLTXGKSA-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: 548.77 | Molecular Weight (Monoisotopic): 548.3938 | AlogP: 2.89 | #Rotatable Bonds: 16 |
| Polar Surface Area: 124.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.37 | CX LogP: 2.97 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.04 |
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):