ID: ALA5185151
Chembl Id: CHEMBL5185151
PubChem CID: 168284228
Max Phase: Preclinical
Molecular Formula: C29H35N3O4
Molecular Weight: 489.62
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C29H35N3O4/c1-4-24(5-2)36-27-16-23(29(34)35)15-26(28(27)32-18(3)33)31-17-19-6-8-20(9-7-19)21-10-11-25-22(14-21)12-13-30-25/h6-14,16,24,26-28,30-31H,4-5,15,17H2,1-3H3,(H,32,33)(H,34,35)/t26-,27+,28+/m0/s1
Standard InChI Key: RKVUJSBAPOGGOU-UPRLRBBYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 489.62 | Molecular Weight (Monoisotopic): 489.2628 | AlogP: 4.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 103.45 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.21 | CX Basic pKa: 8.80 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 0.35 |
| 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] |
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