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ID: ALA3144079
Max Phase: Preclinical
Molecular Formula: C10H12N4O6
Molecular Weight: 284.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2[nH]nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C10H12N4O6/c15-1-2-6(16)7(17)8(20-2)4-3-5(14-13-4)9(18)12-10(19)11-3/h2,6-8,15-17H,1H2,(H,13,14)(H2,11,12,18,19)/t2-,6-,7-,8+/m1/s1
Standard InChI Key: BZRSWNNPPAAMII-UOQNBVRUSA-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
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Molecule Features
| Natural Product: Yes | 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: 284.23 | Molecular Weight (Monoisotopic): 284.0757 | AlogP: -2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 164.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: -2.27 | CX LogD: -2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: 0.71 |
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):