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ID: ALA4471550
Max Phase: Preclinical
Molecular Formula: C12H13FN4O2
Molecular Weight: 264.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nccc2c1ncn2[C@H]1C=C(CF)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H13FN4O2/c13-4-6-3-8(11(19)10(6)18)17-5-16-9-7(17)1-2-15-12(9)14/h1-3,5,8,10-11,18-19H,4H2,(H2,14,15)/t8-,10-,11+/m0/s1
Standard InChI Key: WQMDMHVPFXGFNO-INTQDDNPSA-N
Associated Targets(non-human)
Pichinde virus 130 Activities
Tacaribe virus 95 Activities
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Ebolavirus 617 Activities
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Human betaherpesvirus 5 5122 Activities
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Human adenovirus 5 897 Activities
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Chikungunya virus 1339 Activities
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Japanese encephalitis virus 187 Activities
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Junin virus 193 Activities
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Lassa virus 234 Activities
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Punta Toro virus 1491 Activities
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Rift Valley fever virus 132 Activities
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Zika virus 1028 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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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: 264.26 | Molecular Weight (Monoisotopic): 264.1023 | AlogP: 0.19 | #Rotatable Bonds: 2 |
| 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: 13.08 | CX Basic pKa: 7.44 | CX LogP: -0.96 | CX LogD: -1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.49 |
References
| 1. Chen Q, Smith A.. (2019) l-like 3-deazaneplanocin analogues: Synthesis and antiviral properties., 29 (19): [PMID:31431358] [10.1016/j.bmcl.2019.08.017] |
Source
Source(1):