| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472555
Max Phase: Preclinical
Molecular Formula: C16H27NO8
Molecular Weight: 361.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
Standard InChI: InChI=1S/C16H27NO8/c1-3-4-5-8(2)15(22)17-12-9(19)6-11(16(23)24)25-14(12)13(21)10(20)7-18/h6,8-10,12-14,18-21H,3-5,7H2,1-2H3,(H,17,22)(H,23,24)/t8?,9-,10+,12+,13+,14+/m0/s1
Standard InChI Key: OTYWHCXEOLBOGV-IKMLQTDZSA-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: 361.39 | Molecular Weight (Monoisotopic): 361.1737 | AlogP: -1.26 | #Rotatable Bonds: 9 |
| 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: 3.33 | CX Basic pKa: | CX LogP: -1.11 | CX LogD: -4.53 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: 1.32 |
References
| 1. (2018) Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, |
Source
Source(1):