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ID: ALA4744269
Max Phase: Preclinical
Molecular Formula: C14H18N4O5
Molecular Weight: 322.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2cnn(COCCOC(C)=O)c2)c(OC)n1
Standard InChI: InChI=1S/C14H18N4O5/c1-10(19)23-5-4-22-9-18-8-11(6-16-18)12-7-15-14(21-3)17-13(12)20-2/h6-8H,4-5,9H2,1-3H3
Standard InChI Key: LDVHINQJIRJAKC-UHFFFAOYSA-N
Associated Targets(non-human)
Ebolavirus 617 Activities
Dengue virus 413 Activities
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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: 322.32 | Molecular Weight (Monoisotopic): 322.1277 | AlogP: 0.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 0.90 | CX LogD: 0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.96 |
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):