ID: ALA3342469
Chembl Id: CHEMBL3342469
PubChem CID: 101886052
Max Phase: Preclinical
Molecular Formula: C18H32N2O4
Molecular Weight: 340.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C18H32N2O4/c1-6-14(7-2)24-16-9-13(18(22)23)8-15(19-10-11(3)4)17(16)20-12(5)21/h9,11,14-17,19H,6-8,10H2,1-5H3,(H,20,21)(H,22,23)/t15-,16+,17+/m0/s1
Standard InChI Key: ALAHZPBFSZUJCD-GVDBMIGSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 340.46 | Molecular Weight (Monoisotopic): 340.2362 | AlogP: 2.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.33 | CX Basic pKa: 10.08 | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 0.94 |
| 1. Xie Y, Xu D, Huang B, Ma X, Qi W, Shi F, Liu X, Zhang Y, Xu W.. (2014) Discovery of N-substituted oseltamivir derivatives as potent and selective inhibitors of H5N1 influenza neuraminidase., 57 (20): [PMID:25255388] [10.1021/jm500892k] |
Source(1):
