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ID: ALA3144080
Max Phase: Preclinical
Molecular Formula: C10H13N5O5
Molecular Weight: 283.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1[nH]c(=O)nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
Standard InChI: InChI=1S/C10H13N5O5/c11-9-5-3(12-10(19)13-9)4(14-15-5)8-7(18)6(17)2(1-16)20-8/h2,6-8,16-18H,1H2,(H,14,15)(H3,11,12,13,19)/t2-,6-,7-,8+/m1/s1
Standard InChI Key: NUTCNLSDCCHIKI-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: 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: 283.24 | Molecular Weight (Monoisotopic): 283.0917 | AlogP: -2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 170.37 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.95 | CX Basic pKa: 11.53 | CX LogP: -3.18 | CX LogD: -4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: 0.81 |
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):