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ID: ALA4795869
Max Phase: Preclinical
Molecular Formula: C22H20F3N5O4
Molecular Weight: 475.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2-n2cccc2)on1
Standard InChI: InChI=1S/C22H20F3N5O4/c1-29(2)20(31)16-13-15(33-27-16)6-5-11-32-18-8-7-14(12-17(18)30-9-3-4-10-30)19-26-21(34-28-19)22(23,24)25/h3-4,7-10,12-13H,5-6,11H2,1-2H3
Standard InChI Key: POTGNZDKBIVVOA-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: 475.43 | Molecular Weight (Monoisotopic): 475.1467 | AlogP: 4.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.42 | 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: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.78 |
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):