| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786133
Max Phase: Preclinical
Molecular Formula: C17H15F3N4O5
Molecular Weight: 412.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cn2)on1
Standard InChI: InChI=1S/C17H15F3N4O5/c1-2-26-15(25)12-8-11(28-23-12)4-3-7-27-13-6-5-10(9-21-13)14-22-16(29-24-14)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3
Standard InChI Key: HUOFWBWKPUSWKZ-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
rhinovirus A2 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
rhinovirus B5 56 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.32 | Molecular Weight (Monoisotopic): 412.0995 | AlogP: 3.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.37 | 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: 2.41 | CX LogP: 3.62 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | 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):