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ID: ALA4788173
Max Phase: Preclinical
Molecular Formula: C22H19F3N4O5
Molecular Weight: 476.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2-n2cccc2)on1
Standard InChI: InChI=1S/C22H19F3N4O5/c1-2-31-20(30)16-13-15(33-27-16)6-5-11-32-18-8-7-14(12-17(18)29-9-3-4-10-29)19-26-21(34-28-19)22(23,24)25/h3-4,7-10,12-13H,2,5-6,11H2,1H3
Standard InChI Key: WUJTVAJWGJENMM-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: 476.41 | Molecular Weight (Monoisotopic): 476.1308 | AlogP: 4.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -1.62 |
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):