| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3144078
Max Phase: Preclinical
Molecular Formula: C10H13N3O5
Molecular Weight: 255.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccnc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
Standard InChI: InChI=1S/C10H13N3O5/c11-9(17)4-1-2-12-10(13-4)8-7(16)6(15)5(3-14)18-8/h1-2,5-8,14-16H,3H2,(H2,11,17)/t5-,6-,7-,8-/m1/s1
Standard InChI Key: XDRCLQCLDRJADB-WCTZXXKLSA-N
Associated Targets(non-human)
Human respirovirus 3 1674 Activities
Human rhinovirus 1A 153 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human adenovirus 2 239 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: 255.23 | Molecular Weight (Monoisotopic): 255.0855 | AlogP: -2.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 138.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: -2.40 | CX LogD: -2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: 0.66 |
References
| 1. Ghose AK, Crippen GM, Revankar GR, McKernan PA, Smee DF, Robins RK.. (1989) Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure., 32 (4): [PMID:2539476] [10.1021/jm00124a005] |
Source
Source(1):