| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392252
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1O
Standard InChI: InChI=1S/C18H18N2O3/c1-2-17(22)20-15-12-14(9-10-16(15)21)19-18(23)11-8-13-6-4-3-5-7-13/h3-12,21H,2H2,1H3,(H,19,23)(H,20,22)/b11-8+
Standard InChI Key: WRYFNCHXFIGFPD-DHZHZOJOSA-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: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| 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: 8.72 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.96 |
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):