| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196101
Max Phase: Preclinical
Molecular Formula: C17H20O5
Molecular Weight: 304.34
Associated Items:
Representations
Canonical SMILES: C/C(=C/CO)C12OOC(C)(C)OC1CC(=O)c1ccccc12
Standard InChI: InChI=1S/C17H20O5/c1-11(8-9-18)17-13-7-5-4-6-12(13)14(19)10-15(17)20-16(2,3)21-22-17/h4-8,15,18H,9-10H2,1-3H3/b11-8-
Standard InChI Key: WRHXICCDQQMINE-FLIBITNWSA-N
Associated Targets(non-human)
Plasmodium yoelii nigeriensis 1119 Activities
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: 304.34 | Molecular Weight (Monoisotopic): 304.1311 | AlogP: 2.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: 1.49 |
References
| 1. Karnatak M, Hassam M, Vanangamudi M, Sharma S, Kumar Yadav D, Singh C, Puri SK, Rawat V, Prakash Verma V.. (2021) Novel naphthyl based 1,2,4-trioxanes: Synthesis and in vivo efficacy in the Plasmodium yoelii nigeriensis in Swiss mice., 51 [PMID:34547418] [10.1016/j.bmcl.2021.128372] |
Source
Source(1):