| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779317
Max Phase: Preclinical
Molecular Formula: C13H20KNO8
Molecular Weight: 319.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCO[C@@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+]
Standard InChI: InChI=1S/C13H21NO8.K/c1-3-21-13(12(19)20)5-4-8(14-7(2)16)11(22-13)10(18)9(17)6-15;/h4-5,8-11,15,17-18H,3,6H2,1-2H3,(H,14,16)(H,19,20);/q;+1/p-1/t8-,9-,10-,11-,13+;/m1./s1
Standard InChI Key: ORMFVTGYODBWRZ-OJRRRKLPSA-M
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: 319.31 | Molecular Weight (Monoisotopic): 319.1267 | AlogP: -2.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.55 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: -1.68 | CX LogD: -5.14 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: 1.33 |
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):