| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392130
Max Phase: Preclinical
Molecular Formula: C13H15NO5
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCNC(=O)/C=C/c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C13H15NO5/c15-10-5-3-9(8-11(10)16)4-6-12(17)14-7-1-2-13(18)19/h3-6,8,15-16H,1-2,7H2,(H,14,17)(H,18,19)/b6-4+
Standard InChI Key: RYLVNNKAVDBBNU-GQCTYLIASA-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: 265.26 | Molecular Weight (Monoisotopic): 265.0950 | AlogP: 1.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.86 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 0.95 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 0.47 |
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):