| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208577
Max Phase: Preclinical
Molecular Formula: C25H31BrN2O4
Molecular Weight: 503.44
Associated Items:
Representations
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Br)c3ccccc23)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C25H31BrN2O4/c1-4-18(5-2)32-23-13-17(25(30)31)12-22(24(23)28-15(3)29)27-14-16-10-11-21(26)20-9-7-6-8-19(16)20/h6-11,13,18,22-24,27H,4-5,12,14H2,1-3H3,(H,28,29)(H,30,31)/t22-,23+,24+/m0/s1
Standard InChI Key: VPVWMNATZLANHT-RBZQAINGSA-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: 503.44 | Molecular Weight (Monoisotopic): 502.1467 | AlogP: 4.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.09 | CX Basic pKa: 9.08 | CX LogP: 1.87 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: 0.33 |
References
| 1. Ju H, Murugan NA, Hou L, Li P, Guizzo L, Zhang Y, Bertagnin C, Kong X, Kang D, Jia R, Ma X, Du R, Poongavanam V, Loregian A, Huang B, Liu X, Zhan P.. (2021) Identification of C5-NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable Druggability., 64 (24.0): [PMID:34735766] [10.1021/acs.jmedchem.1c01366] |
Source
Source(1):