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ID: ALA2079653
Max Phase: Preclinical
Molecular Formula: C9H11FIN3O4
Molecular Weight: 371.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1I
Standard InChI: InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5-,6-,8-/m1/s1
Standard InChI Key: GIMSJJHKKXRFGV-UAKXSSHOSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Associated Targets(non-human)
Vero 26788 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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SARS-CoV-2 38078 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: 371.11 | Molecular Weight (Monoisotopic): 370.9778 | AlogP: -0.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 0.74 |
References
| 1. Griengl H, Wanek E, Schwarz W, Streicher W, Rosenwirth B, De Clercq E.. (1987) 2'-Fluorinated arabinonucleosides of 5-(2-haloalkyl)uracil: synthesis and antiviral activity., 30 (7): [PMID:3037079] [10.1021/jm00390a013] |
| 2. Watanabe KA, Su TL, Klein RS, Chu CK, Matsuda A, Chun MW, Lopez C, Fox JJ.. (1983) Nucleosides. 123. Synthesis of antiviral nucleosides: 5-substituted 1-(2-deoxy-2-halogeno-beta-D-arabinofuranosyl)cytosines and -uracils. Some structure-activity relationships., 26 (2): [PMID:6298422] [10.1021/jm00356a007] |
| 3. Watanabe KA, Su TL, Klein RS, Chu CK, Matsuda A, Chun MW, Lopez C, Fox JJ.. (1983) Nucleosides. 123. Synthesis of antiviral nucleosides: 5-substituted 1-(2-deoxy-2-halogeno-beta-D-arabinofuranosyl)cytosines and -uracils. Some structure-activity relationships., 26 (2): [PMID:6298422] [10.1021/jm00356a007] |
| 4. Watanabe KA, Su TL, Reichman U, Greenberg N, Lopez C, Fox JJ.. (1984) Nucleosides. 129. Synthesis of antiviral nucleosides: 5-alkenyl-1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)uracils., 27 (1): [PMID:6317862] [10.1021/jm00367a020] |
| 5. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):