| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863258
Max Phase: Preclinical
Molecular Formula: C22H31ClN4O5
Molecular Weight: 466.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(Cl)c2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C22H31ClN4O5/c1-4-17(5-2)32-19-11-15(21(29)30)10-18(20(19)25-13(3)28)26-22(31)27-24-12-14-7-6-8-16(23)9-14/h6-9,11,17-20,24H,4-5,10,12H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t18-,19+,20+/m0/s1
Standard InChI Key: DDRQALGMWGPBNZ-XUVXKRRUSA-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: 466.97 | Molecular Weight (Monoisotopic): 466.1983 | AlogP: 2.51 | #Rotatable Bonds: 10 |
| 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: 4.34 | CX Basic pKa: 2.95 | CX LogP: 1.95 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.09 |
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):