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ID: ALA5199176
Max Phase: Preclinical
Molecular Formula: C11H18N4O5
Molecular Weight: 286.29
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1n[nH]nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H18N4O5/c1-2-3-12-11(19)7-6(13-15-14-7)10-9(18)8(17)5(4-16)20-10/h5,8-10,16-18H,2-4H2,1H3,(H,12,19)(H,13,14,15)/t5-,8-,9-,10+/m1/s1
Standard InChI Key: BURWQUASAJHKTB-KBHCAIDQSA-N
Associated Targets(Human)
Huh-7.5 200 Activities
Associated Targets(non-human)
Hepatitis C virus 23859 Activities
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Vero 26788 Activities
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Zika virus 1028 Activities
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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 |
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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: 286.29 | Molecular Weight (Monoisotopic): 286.1277 | AlogP: -1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: -2.05 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: 0.29 |
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):