| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875716
Max Phase: Preclinical
Molecular Formula: C22H40N4O5
Molecular Weight: 440.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C22H40N4O5/c1-5-8-9-10-11-12-23-26-22(30)25-18-13-16(21(28)29)14-19(20(18)24-15(4)27)31-17(6-2)7-3/h14,17-20,23H,5-13H2,1-4H3,(H,24,27)(H,28,29)(H2,25,26,30)/t18-,19+,20+/m0/s1
Standard InChI Key: PKVDBGSCCGRPQA-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: 440.59 | Molecular Weight (Monoisotopic): 440.2999 | AlogP: 2.62 | #Rotatable Bonds: 14 |
| 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: 3.64 | CX Basic pKa: 4.57 | CX LogP: 1.70 | CX LogD: -0.66 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 0.46 |
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):