| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743493
Max Phase: Preclinical
Molecular Formula: C19H33NO7S
Molecular Weight: 419.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCS[C@@]1(C(=O)O)C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
Standard InChI: InChI=1S/C19H33NO7S/c1-3-4-5-6-7-8-11-28-19(18(25)26)10-9-14(20-13(2)22)17(27-19)16(24)15(23)12-21/h9-10,14-17,21,23-24H,3-8,11-12H2,1-2H3,(H,20,22)(H,25,26)/t14-,15-,16-,17-,19-/m1/s1
Standard InChI Key: YZSAXRNZASYRRG-VYIWNADRSA-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: 419.54 | Molecular Weight (Monoisotopic): 419.1978 | AlogP: 1.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 136.32 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: -1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: 0.99 |
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):