ID: ALA3355595
Chembl Id: CHEMBL3355595
PubChem CID: 118720938
Max Phase: Preclinical
Molecular Formula: C21H27NO8
Molecular Weight: 421.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C(C/C=C/c2ccc(C)cc2)[C@@H]1O
Standard InChI: InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20?/m1/s1
Standard InChI Key: CCPSTGRFUHTVNN-DWYDXDSKSA-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 |
|---|
| 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: 421.45 | Molecular Weight (Monoisotopic): 421.1737 | AlogP: -0.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.48 | CX Basic pKa: ┄ | CX LogP: -0.74 | CX LogD: -4.12 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: 0.96 |
| 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):
