| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA96249
Max Phase: Preclinical
Molecular Formula: C21H31N5O8
Molecular Weight: 481.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC1OC(n2cnc(C(N)=O)n2)C2OC(C)(C)OC12
Standard InChI: InChI=1S/C21H31N5O8/c1-20(2,3)34-19(29)25-8-6-7-11(25)18(28)30-9-12-13-14(33-21(4,5)32-13)17(31-12)26-10-23-16(24-26)15(22)27/h10-14,17H,6-9H2,1-5H3,(H2,22,27)/t11-,12?,13?,14?,17?/m0/s1
Standard InChI Key: CJPVSRAEXDSNMA-GVMDUPDNSA-N
Associated Targets(non-human)
Influenza A virus (11224 Activities)
Newcastle disease virus (78 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Suid alphaherpesvirus 1 (32 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 481.51 | Molecular Weight (Monoisotopic): 481.2173 | AlogP: 0.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 157.33 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -0.22 |
References
| 1. Zakharieva R, Galabov A, Nikolova N. (1994) Synthesis and antiviral activity of amino acid esters of ribavirin, 4 (24): [10.1016/S0960-894X(01)80822-2] |
Source
Source(1):