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ID: ALA4080961
Max Phase: Preclinical
Molecular Formula: C11H12N4O2
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1ncn2[C@H]1C=C[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H12N4O2/c12-11-9-6(3-4-13-11)15(5-14-9)7-1-2-8(16)10(7)17/h1-5,7-8,10,16-17H,(H2,12,13)/t7-,8-,10+/m0/s1
Standard InChI Key: UJJIREDPTVPNLW-OYNCUSHFSA-N
Associated Targets(non-human)
Punta Toro virus 1491 Activities
Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Usutu virus 5 Activities
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Venezuelan equine encephalitis virus 381 Activities
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West Nile virus 623 Activities
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Ebolavirus 617 Activities
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Enterovirus C 520 Activities
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Dengue virus 413 Activities
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Chikungunya virus 1339 Activities
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unidentified adenovirus 149 Activities
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Norovirus 313 Activities
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Yellow fever virus 1530 Activities
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Japanese encephalitis virus 187 Activities
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Zika virus 1028 Activities
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Measles morbillivirus 693 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 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
| 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: 232.24 | Molecular Weight (Monoisotopic): 232.0960 | AlogP: -0.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 7.44 | CX LogP: -0.81 | CX LogD: -1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 0.79 |
References
| 1. Chen Q, Davidson A.. (2017) Synthesis, conformational study and antiviral activity of l-like neplanocin derivatives., 27 (18): [PMID:28807438] [10.1016/j.bmcl.2017.08.009] |
Source
Source(1):