| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409325
Max Phase: Preclinical
Molecular Formula: C24H40N4O5
Molecular Weight: 464.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C24H40N4O5/c29-13-20-22(31)23(32)21(30)12-27(20)3-1-2-4-28-11-19(25-26-28)14-33-15-24-8-16-5-17(9-24)7-18(6-16)10-24/h11,16-18,20-23,29-32H,1-10,12-15H2/t16?,17?,18?,20-,21+,22-,23-,24?/m1/s1
Standard InChI Key: LPPRDUGMOHTJCX-PDMCEYBZSA-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: 464.61 | Molecular Weight (Monoisotopic): 464.2999 | AlogP: 0.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.07 | CX LogP: 0.31 | CX LogD: -0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.37 | 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):