| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871590
Max Phase: Preclinical
Molecular Formula: C23H34N4O6
Molecular Weight: 462.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccc(OC)cc2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C23H34N4O6/c1-5-17(6-2)33-20-12-16(22(29)30)11-19(21(20)25-14(3)28)26-23(31)27-24-13-15-7-9-18(32-4)10-8-15/h7-10,12,17,19-21,24H,5-6,11,13H2,1-4H3,(H,25,28)(H,29,30)(H2,26,27,31)/t19-,20+,21+/m0/s1
Standard InChI Key: VNGFAIPNRHNWKQ-PWRODBHTSA-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: 462.55 | Molecular Weight (Monoisotopic): 462.2478 | AlogP: 1.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 138.02 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 3.02 | CX LogP: 1.18 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: 0.21 |
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):