| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198523
Max Phase: Preclinical
Molecular Formula: C24H28O5
Molecular Weight: 396.48
Associated Items:
Representations
Canonical SMILES: C/C(=C/CO)C12OOC3(OC1CC(=O)c1ccccc12)C1CC2CC(C1)CC3C2
Standard InChI: InChI=1S/C24H28O5/c1-14(6-7-25)23-20-5-3-2-4-19(20)21(26)13-22(23)27-24(29-28-23)17-9-15-8-16(11-17)12-18(24)10-15/h2-6,15-18,22,25H,7-13H2,1H3/b14-6-
Standard InChI Key: CTJJZTAUPBZKSL-NSIKDUERSA-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: 396.48 | Molecular Weight (Monoisotopic): 396.1937 | AlogP: 3.91 | #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: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: 1.44 |
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):