| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872708
Max Phase: Preclinical
Molecular Formula: C21H38N4O5
Molecular Weight: 426.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C21H38N4O5/c1-5-8-9-10-11-22-25-21(29)24-17-12-15(20(27)28)13-18(19(17)23-14(4)26)30-16(6-2)7-3/h13,16-19,22H,5-12H2,1-4H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+,19+/m0/s1
Standard InChI Key: SOEYQILHDYJMSN-IPMKNSEASA-N
Associated Targets(non-human)
Neuraminidase 2284 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 426.56 | Molecular Weight (Monoisotopic): 426.2842 | AlogP: 2.23 | #Rotatable Bonds: 13 |
| Polar Surface Area: 128.79 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 4.57 | CX LogP: 1.26 | CX LogD: -1.10 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 0.48 |
References
| 1. Zhao H, Jiang S, Ye Z, Zhu H, Hu B, Meng P, Hu Y, Zhang H, Wang K, Wang J, Tian Y.. (2021) Discovery of hydrazide-containing oseltamivir analogues as potent inhibitors of influenza A neuraminidase., 221 [PMID:34082224] [10.1016/j.ejmech.2021.113567] |
Source
Source(1):