| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215317
Max Phase: Preclinical
Molecular Formula: C17H29N2NaO13
Molecular Weight: 470.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O)(C(=O)[O-])C[C@H]1N.[Na+]
Standard InChI: InChI=1S/C17H30N2O13.Na/c1-5(21)19-9-6(18)2-17(16(28)29,32-14(9)10(23)7(22)3-20)30-4-8-11(24)12(25)13(26)15(27)31-8;/h6-15,20,22-27H,2-4,18H2,1H3,(H,19,21)(H,28,29);/q;+1/p-1/t6-,7-,8+,9-,10-,11+,12+,13+,14-,15+,17-;/m1./s1
Standard InChI Key: SOFXLGQZUIHYCF-VUHWHSBOSA-M
Associated Targets(non-human)
unidentified influenza virus 265 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 470.43 | Molecular Weight (Monoisotopic): 470.1748 | AlogP: -6.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 261.72 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.85 | CX Basic pKa: 8.93 | CX LogP: -7.70 | CX LogD: -7.72 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: 1.60 |
References
| 1. Sabesan S. (1994) Synthesis and neuraminidase inhibition studies of 4-azido, amino, and acetamido substituted sialosides, 4 (20): [10.1016/S0960-894X(01)80409-1] |
Source
Source(1):