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ID: ALA1213578
Max Phase: Preclinical
Molecular Formula: C9H11BrFN3O4
Molecular Weight: 324.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1Br
Standard InChI: InChI=1S/C9H11BrFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
Standard InChI Key: DPTQLSGNVUCAMZ-BYPJNBLXSA-N
Associated Targets(non-human)
Macacine alphaherpesvirus 1 205 Activities
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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L5178Y 1809 Activities
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P815 244 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: 324.11 | Molecular Weight (Monoisotopic): 322.9917 | AlogP: -0.82 | #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: -1.08 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: 0.80 |
References
| 1. Krug PW, Schinazi RF, Hilliard JK.. (2010) Inhibition of B virus (Macacine herpesvirus 1) by conventional and experimental antiviral compounds., 54 (1): [PMID:19858259] [10.1128/aac.01435-08] |
| 2. Watanabe KA, Reichman U, Hirota K, Lopez C, Fox JJ.. (1979) Nucleosides. 110. Synthesis and antiherpes virus activity of some 2'-fluoro-2'-deoxyarabinofuranosylpyrimidine nucleosides., 22 (1): [PMID:218006] [10.1021/jm00187a005] |
Source
Source(1):