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ID: ALA3144081
Max Phase: Preclinical
Molecular Formula: C11H15N5O4
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c21
Standard InChI: InChI=1S/C11H15N5O4/c1-16-7-5(13-3-14-11(7)12)6(15-16)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,8-,9-,10+/m1/s1
Standard InChI Key: MTJRJNHWOVXLLF-LFAOKBQASA-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: 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: 281.27 | Molecular Weight (Monoisotopic): 281.1124 | AlogP: -1.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 0.97 | CX LogP: -2.25 | CX LogD: -2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.75 |
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):