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ID: ALA4793791
Max Phase: Preclinical
Molecular Formula: C21H22F3N5O5
Molecular Weight: 481.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2/N=C/N(C)C)on1
Standard InChI: InChI=1S/C21H22F3N5O5/c1-4-31-19(30)16-11-14(33-27-16)6-5-9-32-17-8-7-13(10-15(17)25-12-29(2)3)18-26-20(34-28-18)21(22,23)24/h7-8,10-12H,4-6,9H2,1-3H3/b25-12+
Standard InChI Key: LJEYXGFWCVMZLI-BRJLIKDPSA-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: 481.43 | Molecular Weight (Monoisotopic): 481.1573 | AlogP: 4.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 4.08 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -1.42 |
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):