| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392253
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)Nc1ccc(O)c(NC(=O)C2CC2)c1
Standard InChI: InChI=1S/C19H18N2O3/c22-17-10-9-15(12-16(17)21-19(24)14-7-8-14)20-18(23)11-6-13-4-2-1-3-5-13/h1-6,9-12,14,22H,7-8H2,(H,20,23)(H,21,24)/b11-6+
Standard InChI Key: SRPSCIDDADFRHQ-IZZDOVSWSA-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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | 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: 3.28 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.07 |
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):