| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111960
Max Phase: Preclinical
Molecular Formula: C14H23NO8
Molecular Weight: 333.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1
Standard InChI: InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9?,10+,11?,12+,14-/m0/s1
Standard InChI Key: IUGVDRFIVSPVGO-GCFYZNQNSA-N
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: 333.34 | Molecular Weight (Monoisotopic): 333.1424 | AlogP: -2.25 | #Rotatable Bonds: 7 |
| 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: 3.68 | CX Basic pKa: | CX LogP: -2.64 | CX LogD: -5.95 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: 1.47 |
References
| 1. Nagy JO, Wang P, Gilbert JH, Schaefer ME, Hill TG, Callstrom MR, Bednarski MD.. (1992) Carbohydrate materials bearing neuraminidase-resistant C-glycosides of sialic acid strongly inhibit the in vitro infectivity of influenza virus., 35 (23): [PMID:1447751] [10.1021/jm00101a031] |
Source
Source(1):