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ID: ALA5275097
Max Phase: Preclinical
Molecular Formula: C12H13FN4O3
Molecular Weight: 280.26
Associated Items:
Representations
Canonical SMILES: Nc1nc(F)cc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H13FN4O3/c13-8-2-6-9(12(14)16-8)15-4-17(6)7-1-5(3-18)10(19)11(7)20/h1-2,4-5,10-11,18-20H,3H2,(H2,14,16)/t5-,10-,11+/m1/s1
Standard InChI Key: UANVWGLISKDHSO-ORCOQGSOSA-N
Associated Targets(Human)
HepG2 2.2.15 869 Activities
Associated Targets(non-human)
Punta Toro virus 1491 Activities
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Middle East respiratory syndrome-related coronavirus 220 Activities
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Lassa virus 234 Activities
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Hepatitis B virus 7925 Activities
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Measles morbillivirus 693 Activities
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Vero 76 245 Activities
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Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Vero 26788 Activities
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Pichinde virus 130 Activities
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Chikungunya virus 1339 Activities
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dengue virus type 2 2400 Activities
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Japanese encephalitis virus 187 Activities
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Human betaherpesvirus 5 5122 Activities
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Venezuelan equine encephalitis virus 381 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 280.26 | Molecular Weight (Monoisotopic): 280.0972 | AlogP: -0.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 3.37 | CX LogP: -1.59 | CX LogD: -1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 0.44 |
References
| 1. Liu C, Chen Q, Schneller SW.. (2023) 2- and 3-Fluoro-3-deaza-1',6'-isoneplanocin: Synthesis and antiviral properties (including Ebola and Marburg)., 85 [PMID:36898483] [10.1016/j.bmcl.2023.129219] |
Source
Source(1):