| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206511
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Associated Items:
Representations
Canonical SMILES: C/C(=C/CO)C12OOC3(CCCCC3)OC1CC(=O)c1ccccc12
Standard InChI: InChI=1S/C20H24O5/c1-14(9-12-21)20-16-8-4-3-7-15(16)17(22)13-18(20)23-19(24-25-20)10-5-2-6-11-19/h3-4,7-9,18,21H,2,5-6,10-13H2,1H3/b14-9-
Standard InChI Key: HYTYVXOSYHLJQN-ZROIWOOFSA-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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 3.41 | #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: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: 1.35 |
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):