| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220309
Max Phase: Preclinical
Molecular Formula: C22H17F3N4O2
Molecular Weight: 426.40
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1nc(-c2cnc3ccc(-c4ccc(N5CCOCC5)cc4)cc3c2)no1
Standard InChI: InChI=1S/C22H17F3N4O2/c23-22(24,25)21-27-20(28-31-21)17-12-16-11-15(3-6-19(16)26-13-17)14-1-4-18(5-2-14)29-7-9-30-10-8-29/h1-6,11-13H,7-10H2
Standard InChI Key: NMSUQLURHPOLMU-UHFFFAOYSA-N
Associated Targets(Human)
RD 1212 Activities
Associated Targets(non-human)
enterovirus D68 324 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 426.40 | Molecular Weight (Monoisotopic): 426.1304 | AlogP: 4.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.61 |
References
| 1. Li X, Li Y, Fan S, Cao R, Li X, He X, Li W, Xu L, Cheng T, Li H, Zhong W.. (2022) Discovery and Optimization of Quinoline Analogues as Novel Potent Antivirals against Enterovirus D68., 65 (21.0): [PMID:36254462] [10.1021/acs.jmedchem.2c01311] |
Source
Source(1):