| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392133
Max Phase: Preclinical
Molecular Formula: C18H24N2O6
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
Standard InChI: InChI=1S/C18H24N2O6/c1-11(2)17(24)20-13(18(25)26)4-3-9-19-16(23)8-6-12-5-7-14(21)15(22)10-12/h5-8,10-11,13,21-22H,3-4,9H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/b8-6+/t13-/m0/s1
Standard InChI Key: CNERUHHACBKSHY-CFNZNRNTSA-N
Associated Targets(non-human)
Influenza A virus 11224 Activities
Neuraminidase 2284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 364.40 | Molecular Weight (Monoisotopic): 364.1634 | AlogP: 1.23 | #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: 3.98 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: -1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.25 | Np Likeness Score: 0.37 |
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):