| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863007
Max Phase: Preclinical
Molecular Formula: C20H34N4O6
Molecular Weight: 426.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC2CCOCC2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C20H34N4O6/c1-4-15(5-2)30-17-11-13(19(26)27)10-16(18(17)21-12(3)25)22-20(28)24-23-14-6-8-29-9-7-14/h11,14-18,23H,4-10H2,1-3H3,(H,21,25)(H,26,27)(H2,22,24,28)/t16-,17+,18+/m0/s1
Standard InChI Key: WBVUIPVNOCMTHV-RCCFBDPRSA-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: 426.51 | Molecular Weight (Monoisotopic): 426.2478 | AlogP: 0.83 | #Rotatable Bonds: 9 |
| 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: 3.77 | CX Basic pKa: 4.59 | CX LogP: -0.99 | CX LogD: -3.40 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: 0.41 |
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):