| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853849
Max Phase: Preclinical
Molecular Formula: C24H34N4O5
Molecular Weight: 458.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC/C=C/c2ccccc2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C24H34N4O5/c1-4-19(5-2)33-21-15-18(23(30)31)14-20(22(21)26-16(3)29)27-24(32)28-25-13-9-12-17-10-7-6-8-11-17/h6-12,15,19-22,25H,4-5,13-14H2,1-3H3,(H,26,29)(H,30,31)(H2,27,28,32)/b12-9+/t20-,21+,22+/m0/s1
Standard InChI Key: HOSKEIYJGQPAKR-MRUDLTSASA-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: 458.56 | Molecular Weight (Monoisotopic): 458.2529 | AlogP: 2.37 | #Rotatable Bonds: 11 |
| 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: 4.37 | CX Basic pKa: 3.08 | CX LogP: 1.94 | CX LogD: -0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.43 |
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):