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ID: ALA4285617
Max Phase: Preclinical
Molecular Formula: C13H14FN3O3
Molecular Weight: 279.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H14FN3O3/c14-9-6(4-18)12(19)13(20)11(9)17-5-16-10-7(15)2-1-3-8(10)17/h1-3,5,11-13,18-20H,4,15H2/t11-,12-,13+/m1/s1
Standard InChI Key: VYANTCQTFNCCDQ-UPJWGTAASA-N
Associated Targets(non-human)
Ebolavirus 617 Activities
Vero 26788 Activities
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Measles morbillivirus 693 Activities
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Vero 76 245 Activities
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Influenza A virus 11224 Activities
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MDCK 10148 Activities
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Pichinde virus 130 Activities
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AdoHcyase_NAD domain-containing protein 1 Activities
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Chikungunya virus 1339 Activities
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dengue virus type 2 2400 Activities
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Poliovirus 1 1274 Activities
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Punta Toro virus 1491 Activities
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Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Venezuelan equine encephalitis virus 381 Activities
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West Nile virus 623 Activities
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Yellow fever virus 1530 Activities
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Norovirus 313 Activities
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Human betaherpesvirus 5 5122 Activities
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Hepatitis B virus 7925 Activities
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Human adenovirus 5 897 Activities
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Usutu virus 5 Activities
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Japanese encephalitis virus 187 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: 279.27 | Molecular Weight (Monoisotopic): 279.1019 | AlogP: 0.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 6.18 | CX LogP: -1.45 | CX LogD: -1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: 0.48 |
References
| 1. Liu C, Chen Q, Cardinale S, Bowlin TL, Schneller SW.. (2018) 6'-Fluoro-3-deazaneplanocin: Synthesis and antiviral properties, including Ebola., 28 (23-24): [PMID:30385162] [10.1016/j.bmcl.2018.10.030] |
Source
Source(1):