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ID: ALA4794667
Max Phase: Preclinical
Molecular Formula: C17H16F3N5O4
Molecular Weight: 411.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cn2)on1
Standard InChI: InChI=1S/C17H16F3N5O4/c1-25(2)15(26)12-8-11(28-23-12)4-3-7-27-13-6-5-10(9-21-13)14-22-16(29-24-14)17(18,19)20/h5-6,8-9H,3-4,7H2,1-2H3
Standard InChI Key: ZEKDAHUVYPJVBS-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
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rhinovirus A2 409 Activities
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rhinovirus B5 56 Activities
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rhinovirus B14 1052 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: 411.34 | Molecular Weight (Monoisotopic): 411.1154 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.41 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.96 |
References
| 1. Egorova A,Kazakova E,Jahn B,Ekins S,Makarov V,Schmidtke M. (2020) Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses., 188 [PMID:31881489] [10.1016/j.ejmech.2019.112007] |
Source
Source(1):