| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853180
Max Phase: Preclinical
Molecular Formula: C23H42N4O5
Molecular Weight: 454.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C23H42N4O5/c1-5-8-9-10-11-12-13-24-27-23(31)26-19-14-17(22(29)30)15-20(21(19)25-16(4)28)32-18(6-2)7-3/h15,18-21,24H,5-14H2,1-4H3,(H,25,28)(H,29,30)(H2,26,27,31)/t19-,20+,21+/m0/s1
Standard InChI Key: LBFTUCXZOZGCQT-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: 454.61 | Molecular Weight (Monoisotopic): 454.3155 | AlogP: 3.01 | #Rotatable Bonds: 15 |
| 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: 2.15 | CX LogD: -0.21 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: 0.45 |
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):