| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172092
Max Phase: Preclinical
Molecular Formula: C14H18N4O8
Molecular Weight: 370.32
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](c2n[nH]nc2C(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C14H18N4O8/c1-5(19)23-4-8-11(24-6(2)20)13(25-7(3)21)12(26-8)9-10(14(15)22)17-18-16-9/h8,11-13H,4H2,1-3H3,(H2,15,22)(H,16,17,18)/t8-,11-,12+,13-/m1/s1
Standard InChI Key: YAJHGXRRLGGJHV-WRSRJMLGSA-N
Associated Targets(Human)
Huh-7.5 200 Activities
Associated Targets(non-human)
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Zika virus 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 370.32 | Molecular Weight (Monoisotopic): 370.1125 | AlogP: -1.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 172.79 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.31 | CX Basic pKa: | CX LogP: -1.83 | CX LogD: -1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: 0.79 |
References
| 1. Gonzalez S, Brzuska G, Ouarti A, Gallier F, Solarte C, Ferry A, Uziel J, Krol E, Lubin-Germain N.. (2022) Anti-HCV and Zika activities of ribavirin C-nucleosides analogues., 68 [PMID:35661850] [10.1016/j.bmc.2022.116858] |
Source
Source(1):