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ID: ALA4853962
Max Phase: Preclinical
Molecular Formula: C11H11FN4O2
Molecular Weight: 250.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H11FN4O2/c12-5-3-7(17)10(18)9(5)16-4-15-8-6(16)1-2-14-11(8)13/h1-4,7,9-10,17-18H,(H2,13,14)/t7-,9-,10-/m1/s1
Standard InChI Key: UKNRVFWPJKXBKH-SZEHBUNVSA-N
Associated Targets(non-human)
Zaire ebolavirus 77 Activities
Vero 26788 Activities
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Marburgvirus 118 Activities
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Measles morbillivirus 693 Activities
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Norovirus 313 Activities
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Chikungunya virus 1339 Activities
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dengue virus type 2 2400 Activities
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Japanese encephalitis virus 187 Activities
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Punta Toro virus 1491 Activities
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Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Venezuelan equine encephalitis virus 381 Activities
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West Nile virus 623 Activities
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Yellow fever virus 1530 Activities
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Human adenovirus 5 897 Activities
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Influenza A virus 11224 Activities
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Enterovirus A71 1246 Activities
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Junin virus 193 Activities
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Pichinde virus 130 Activities
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Murine norovirus 30 Activities
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Hepatitis B virus 7925 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 250.23 | Molecular Weight (Monoisotopic): 250.0866 | AlogP: 0.14 | #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: 13.07 | CX Basic pKa: 7.41 | CX LogP: -1.04 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 0.37 |
References
| 1. Haverkamp C, Liu C, Schneller SW.. (2021) Enantiomeric 4'-truncated 6'-fluoro-3-deazaneplanocin and its 3-bromo derivative: Synthesis and antiviral properties, including Ebola and Marburg., 41 [PMID:33766766] [10.1016/j.bmcl.2021.127985] |
Source
Source(1):