| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392131
Max Phase: Preclinical
Molecular Formula: C17H22N2O6
Molecular Weight: 350.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
Standard InChI: InChI=1S/C17H22N2O6/c1-2-15(22)19-12(17(24)25)4-3-9-18-16(23)8-6-11-5-7-13(20)14(21)10-11/h5-8,10,12,20-21H,2-4,9H2,1H3,(H,18,23)(H,19,22)(H,24,25)/b8-6+/t12-/m0/s1
Standard InChI Key: CWBAAAJXTKJIRX-WMADIVHISA-N
Associated Targets(non-human)
Neuraminidase 2284 Activities
Molecule Features
| 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 |
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: 350.37 | Molecular Weight (Monoisotopic): 350.1478 | AlogP: 0.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 135.96 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: -2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: 0.26 |
References
| 1. Xie Y, Huang B, Yu K, Shi F, Liu T, Xu W.. (2013) Caffeic acid derivatives: a new type of influenza neuraminidase inhibitors., 23 (12): [PMID:23664211] [10.1016/j.bmcl.2013.04.033] |
Source
Source(1):