| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392251
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1O
Standard InChI: InChI=1S/C17H16N2O3/c1-12(20)18-15-11-14(8-9-16(15)21)19-17(22)10-7-13-5-3-2-4-6-13/h2-11,21H,1H3,(H,18,20)(H,19,22)/b10-7+
Standard InChI Key: WHOAYMAXUOPAGP-JXMROGBWSA-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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -0.78 |
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):