| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392135
Max Phase: Preclinical
Molecular Formula: C21H22N2O6
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H22N2O6/c24-17-10-8-14(13-18(17)25)9-11-19(26)22-12-4-7-16(21(28)29)23-20(27)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,16,24-25H,4,7,12H2,(H,22,26)(H,23,27)(H,28,29)/b11-9+/t16-/m0/s1
Standard InChI Key: NSOKAUNKRJRCPO-SOGBHIHOSA-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: 398.42 | Molecular Weight (Monoisotopic): 398.1478 | AlogP: 1.89 | #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: 3.72 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 0.15 |
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):