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ID: ALA2397792
Max Phase: Preclinical
Molecular Formula: C15H17BrN2O3
Molecular Weight: 353.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(CCCCCOc2ccc(Br)cc2)c(=O)[nH]1
Standard InChI: InChI=1S/C15H17BrN2O3/c16-12-4-6-13(7-5-12)21-11-3-1-2-9-18-10-8-14(19)17-15(18)20/h4-8,10H,1-3,9,11H2,(H,17,19,20)
Standard InChI Key: OZMQRTVBPLSDQW-UHFFFAOYSA-N
Associated Targets(Human)
HEL 6614 Activities
Associated Targets(non-human)
Human immunodeficiency virus 2 5592 Activities
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Human immunodeficiency virus 1 70413 Activities
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Feline coronavirus 624 Activities
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Punta Toro virus 1491 Activities
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Sindbis virus 1599 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Influenza B virus 2113 Activities
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Influenza A virus 11224 Activities
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Human respirovirus 3 1674 Activities
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Coxsackievirus B4 2249 Activities
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Vesicular stomatitis virus 4460 Activities
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Respiratory syncytial virus 3434 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 3 4092 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human betaherpesvirus 5 5122 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
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Properties
| Molecular Weight: 353.22 | Molecular Weight (Monoisotopic): 352.0423 | AlogP: 2.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.97 |
References
| 1. Novikov MS, Babkov DA, Paramonova MP, Khandazhinskaya AL, Ozerov AA, Chizhov AO, Andrei G, Snoeck R, Balzarini J, Seley-Radtke KL.. (2013) Synthesis and anti-HCMV activity of 1-[ω-(phenoxy)alkyl]uracil derivatives and analogues thereof., 21 (14): [PMID:23743443] [10.1016/j.bmc.2013.05.009] |
Source
Source(1):