| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865898
Max Phase: Preclinical
Molecular Formula: C17H30N4O5
Molecular Weight: 370.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C17H30N4O5/c1-5-12(6-2)26-14-9-11(16(23)24)8-13(15(14)19-10(4)22)20-17(25)21-18-7-3/h9,12-15,18H,5-8H2,1-4H3,(H,19,22)(H,23,24)(H2,20,21,25)/t13-,14+,15+/m0/s1
Standard InChI Key: KQGBYRWPIXMUHK-RRFJBIMHSA-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: 370.45 | Molecular Weight (Monoisotopic): 370.2216 | AlogP: 0.67 | #Rotatable Bonds: 9 |
| 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: 3.59 | CX Basic pKa: 4.45 | CX LogP: -0.49 | CX LogD: -2.96 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.50 |
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):