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ID: ALA4797883
Max Phase: Preclinical
Molecular Formula: C13H17N5O4
Molecular Weight: 307.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc(N)ncc1-c1cnn(COCCOC(C)=O)c1
Standard InChI: InChI=1S/C13H17N5O4/c1-9(19)22-4-3-21-8-18-7-10(5-16-18)11-6-15-13(14)17-12(11)20-2/h5-7H,3-4,8H2,1-2H3,(H2,14,15,17)
Standard InChI Key: LZTVOWBNXZISEH-UHFFFAOYSA-N
Associated Targets(non-human)
Dengue virus 413 Activities
Zika virus 1028 Activities
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Yellow fever virus 1530 Activities
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Vero 76 245 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 307.31 | Molecular Weight (Monoisotopic): 307.1281 | AlogP: 0.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 0.23 | CX LogD: 0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -0.86 |
References
| 1. Thames JE,Waters CD,Valle C,Bassetto M,Aouadi W,Martin B,Selisko B,Falat A,Coutard B,Brancale A,Canard B,Decroly E,Seley-Radtke KL. (2020) Synthesis and biological evaluation of novel flexible nucleoside analogues that inhibit flavivirus replication in vitro., 28 (22): [PMID:33128910] [10.1016/j.bmc.2020.115713] |
Source
Source(1):