| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745230
Max Phase: Preclinical
Molecular Formula: C11H14F3NO8
Molecular Weight: 345.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
Standard InChI: InChI=1S/C11H14F3NO8/c12-11(13,14)10(22)15-6-3(17)1-5(9(20)21)23-8(6)7(19)4(18)2-16/h1,3-4,6-8,16-19H,2H2,(H,15,22)(H,20,21)/t3-,4+,6+,7+,8+/m0/s1
Standard InChI Key: GEGPMWUYMRCINJ-LRGKAINGSA-N
Associated Targets(Human)
Sialidase 3 398 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 345.23 | Molecular Weight (Monoisotopic): 345.0672 | AlogP: -2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.39 | CX Basic pKa: | CX LogP: -2.56 | CX LogD: -6.48 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: 1.04 |
References
| 1. La Rocca P,Rota P,Piccoli M,Cirillo F,Ghiroldi A,Franco V,Allevi P,Anastasia L. (2020) 2β-3,4-Unsaturated sialic acid derivatives: Synthesis optimization, and biological evaluation as Newcastle disease virus hemagglutinin-neuraminidase inhibitors., 28 (14): [PMID:32616179] [10.1016/j.bmc.2020.115563] |
Source
Source(1):