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ID: ALA2420194
Max Phase: Preclinical
Molecular Formula: C13H11BrF3N3O2
Molecular Weight: 378.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(CC(O)c2ccccc2C(F)(F)F)c(Br)c(=O)[nH]1
Standard InChI: InChI=1S/C13H11BrF3N3O2/c14-10-8(19-12(18)20-11(10)22)5-9(21)6-3-1-2-4-7(6)13(15,16)17/h1-4,9,21H,5H2,(H3,18,19,20,22)
Standard InChI Key: OXVIYOMSGJQTJP-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
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Associated Targets(non-human)
Influenza B virus 2113 Activities
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Influenza A virus 11224 Activities
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Punta Toro virus 1491 Activities
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Coxsackievirus B4 2249 Activities
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Sindbis virus 1599 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Human respirovirus 3 1674 Activities
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Respiratory syncytial virus 3434 Activities
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Vesicular stomatitis virus 4460 Activities
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Human alphaherpesvirus 1 11089 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 2 4932 Activities
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Felid alphaherpesvirus 1 460 Activities
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Feline coronavirus 624 Activities
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Human alphaherpesvirus 3 4092 Activities
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Cytomegalovirus 1023 Activities
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MDCK 10148 Activities
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Vero 26788 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
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Mechanisms of Action
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Properties
| Molecular Weight: 378.15 | Molecular Weight (Monoisotopic): 376.9987 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.03 | CX Basic pKa: 1.38 | CX LogP: 1.92 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.54 |
References
| 1. Singh K, Singh K, Balzarini J.. (2013) Regioselective synthesis of 6-substituted-2-amino-5-bromo-4(3H)-pyrimidinones and evaluation of their antiviral activity., 67 [PMID:23911856] [10.1016/j.ejmech.2013.06.036] |
Source
Source(1):