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ID: ALA3604364
Max Phase: Preclinical
Molecular Formula: C13H15FN4O3
Molecular Weight: 294.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(F)cc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H15FN4O3/c14-9-4-7-10(13(15)17-9)16-5-18(7)8-3-6(1-2-19)11(20)12(8)21/h3-5,8,11-12,19-21H,1-2H2,(H2,15,17)/t8-,11-,12+/m1/s1
Standard InChI Key: STALKTAKPTUXFI-FXAINCCUSA-N
Associated Targets(Human)
HFF 3142 Activities
HepG2 196354 Activities
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HEL 6614 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Yellow fever virus 1530 Activities
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Rift Valley fever virus 132 Activities
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Dengue virus 413 Activities
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Human betaherpesvirus 5 5122 Activities
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Hepatitis B virus 7925 Activities
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Measles morbillivirus 693 Activities
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Vero 26788 Activities
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MDCK 10148 Activities
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West Nile virus 623 Activities
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Vaccinia virus 4609 Activities
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Respiratory syncytial virus 3434 Activities
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Influenza A virus 11224 Activities
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Venezuelan equine encephalitis virus 381 Activities
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SARS-CoV 424 Activities
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Hepatitis C virus 23859 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Enterovirus C 520 Activities
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LLC-MK2 227 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: 294.29 | Molecular Weight (Monoisotopic): 294.1128 | AlogP: -0.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 4.11 | CX LogP: -1.03 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: 0.54 |
References
| 1. Liu C, Chen Q, Gorden JD, Schneller SW.. (2015) 2- and 3-Fluoro-3-deazaneplanocins, 2-fluoro-3-deazaaristeromycins, and 3-methyl-3-deazaneplanocin: Synthesis and antiviral properties., 23 (17): [PMID:26260336] [10.1016/j.bmc.2015.07.039] |
Source
Source(1):