| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453020
Max Phase: Preclinical
Molecular Formula: C18H30N2O8
Molecular Weight: 402.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O
Standard InChI: InChI=1S/C18H30N2O8/c1-4-5-6-9(2)17(25)20-14-11(22)7-13(18(26)27)28-16(14)15(24)12(23)8-19-10(3)21/h7,9,11-12,14-16,22-24H,4-6,8H2,1-3H3,(H,19,21)(H,20,25)(H,26,27)/t9?,11-,12+,14+,15+,16+/m0/s1
Standard InChI Key: JPVQMZNIQVEWTK-CSDXBVQQSA-N
Associated Targets(Human)
Sialidase 1 236 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: 402.44 | Molecular Weight (Monoisotopic): 402.2002 | AlogP: -1.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 165.42 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.26 | CX Basic pKa: | CX LogP: -1.40 | CX LogD: -4.83 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: 1.06 |
References
| 1. (2018) Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, |
Source
Source(1):