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ID: ALA5172964
Max Phase: Preclinical
Molecular Formula: C11H18N4O6
Molecular Weight: 302.29
Associated Items:
Representations
Canonical SMILES: O=C(NCCCO)c1n[nH]nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H18N4O6/c16-3-1-2-12-11(20)7-6(13-15-14-7)10-9(19)8(18)5(4-17)21-10/h5,8-10,16-19H,1-4H2,(H,12,20)(H,13,14,15)/t5-,8-,9-,10+/m1/s1
Standard InChI Key: IGQPPDFJKZJWSL-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: 302.29 | Molecular Weight (Monoisotopic): 302.1226 | AlogP: -2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 160.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: -3.56 | CX LogD: -3.61 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.30 | Np Likeness Score: 0.49 |
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):