| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558105
Max Phase: Preclinical
Molecular Formula: C19H32N2O8
Molecular Weight: 416.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)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/C19H32N2O8/c1-4-6-7-11(5-2)18(26)21-15-12(23)8-14(19(27)28)29-17(15)16(25)13(24)9-20-10(3)22/h8,11-13,15-17,23-25H,4-7,9H2,1-3H3,(H,20,22)(H,21,26)(H,27,28)/t11?,12-,13+,15+,16+,17+/m0/s1
Standard InChI Key: RJJWXGACDFUDMH-DXJFIHPOSA-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: 416.47 | Molecular Weight (Monoisotopic): 416.2159 | AlogP: -0.73 | #Rotatable Bonds: 11 |
| 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: 3.20 | CX Basic pKa: | CX LogP: -0.95 | CX LogD: -4.40 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: 0.92 |
References
| 1. (2018) Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, |
Source
Source(1):