ID: ALA54806
Chembl Id: CHEMBL54806
PubChem CID: 505918
Max Phase: Preclinical
Molecular Formula: C11H18N2O5
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C11H18N2O5/c1-6(14)13-10-8(12)3-7(11(15)16)4-9(10)18-5-17-2/h4,8-10H,3,5,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1
Standard InChI Key: QQJHJEFLKIICMG-IVZWLZJFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 258.27 | Molecular Weight (Monoisotopic): 258.1216 | AlogP: -0.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.88 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.88 | CX Basic pKa: 9.33 | CX LogP: -3.59 | CX LogD: -3.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: 1.36 |
| 1. Williams MA, Lew W, Mendel DB, Tai CY, Escarpe PA, Laver W, Stevens RC, Kim CU. (1997) Structure-activity relationships of carbocyclic influenza neuraminidase inhibitors, 7 (14): [10.1016/S0960-894X(97)00333-8] |
| 2. Wang Z, Cheng LP, Zhang XH, Pang W, Li L, Zhao JL.. (2017) Design, synthesis and biological evaluation of novel oseltamivir derivatives as potent neuraminidase inhibitors., 27 (24): [PMID:29141777] [10.1016/j.bmcl.2017.11.003] |
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