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ID: ALA4789714
Max Phase: Preclinical
Molecular Formula: C20H19F3N4O6
Molecular Weight: 468.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2NC(C)=O)on1
Standard InChI: InChI=1S/C20H19F3N4O6/c1-3-30-18(29)15-10-13(32-26-15)5-4-8-31-16-7-6-12(9-14(16)24-11(2)28)17-25-19(33-27-17)20(21,22)23/h6-7,9-10H,3-5,8H2,1-2H3,(H,24,28)
Standard InChI Key: SQKJXOQUUIKFGL-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: 468.39 | Molecular Weight (Monoisotopic): 468.1257 | AlogP: 3.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.59 |
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):