| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197508
Max Phase: Preclinical
Molecular Formula: C27H33FN2O4
Molecular Weight: 468.57
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc(F)cc3)cc2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C27H33FN2O4/c1-4-23(5-2)34-25-15-21(27(32)33)14-24(26(25)30-17(3)31)29-16-18-6-8-19(9-7-18)20-10-12-22(28)13-11-20/h6-13,15,23-26,29H,4-5,14,16H2,1-3H3,(H,30,31)(H,32,33)/t24-,25+,26+/m0/s1
Standard InChI Key: LHOLKWXDSAJQQF-JIMJEQGWSA-N
Associated Targets(non-human)
Neuraminidase 1107 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 468.57 | Molecular Weight (Monoisotopic): 468.2424 | AlogP: 4.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 8.81 | CX LogP: 1.90 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 0.18 |
References
| 1. Ju H, Hou L, Zhao F, Zhang Y, Jia R, Guizzo L, Bonomini A, Zhang J, Gao Z, Liang R, Bertagnin C, Kong X, Ma X, Kang D, Loregian A, Huang B, Liu X, Zhan P.. (2022) Iterative Optimization and Structure-Activity Relationship Studies of Oseltamivir Amino Derivatives as Potent and Selective Neuraminidase Inhibitors via Targeting 150-Cavity., 65 (17.0): [PMID:35939763] [10.1021/acs.jmedchem.1c01970] |
Source
Source(1):