| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392129
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCNC(=O)/C=C/c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C12H13NO5/c14-9-3-1-8(7-10(9)15)2-4-11(16)13-6-5-12(17)18/h1-4,7,14-15H,5-6H2,(H,13,16)(H,17,18)/b4-2+
Standard InChI Key: WPBOFJOMOJATDP-DUXPYHPUSA-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 |
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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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 0.70 | #Rotatable Bonds: 5 |
| 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: 4.01 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: -2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: 0.45 |
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):