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ID: ALA4782838
Max Phase: Preclinical
Molecular Formula: C12H16N4O4
Molecular Weight: 280.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2cnn(COCCO)c2)c(OC)n1
Standard InChI: InChI=1S/C12H16N4O4/c1-18-11-10(6-13-12(15-11)19-2)9-5-14-16(7-9)8-20-4-3-17/h5-7,17H,3-4,8H2,1-2H3
Standard InChI Key: LGLNATWWEYTIJL-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: 280.28 | Molecular Weight (Monoisotopic): 280.1172 | AlogP: 0.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.06 |
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):