| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794371
Max Phase: Preclinical
Molecular Formula: C20H20F3N5O5
Molecular Weight: 467.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-c2noc(C(F)(F)F)n2)ccc1OCCCc1cc(C(=O)N(C)C)no1
Standard InChI: InChI=1S/C20H20F3N5O5/c1-11(29)24-14-9-12(17-25-19(33-27-17)20(21,22)23)6-7-16(14)31-8-4-5-13-10-15(26-32-13)18(30)28(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,24,29)
Standard InChI Key: IJOQTQDAZWDEDT-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: 467.40 | Molecular Weight (Monoisotopic): 467.1417 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.75 |
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):