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ID: ALA4776490
Max Phase: Preclinical
Molecular Formula: C18H18F3N5O4
Molecular Weight: 425.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1
Standard InChI: InChI=1S/C18H18F3N5O4/c1-26(2)16(27)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,3-4,7,22H2,1-2H3
Standard InChI Key: QNWLVKPIKKVALP-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: 425.37 | Molecular Weight (Monoisotopic): 425.1311 | AlogP: 3.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.56 |
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):