| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186484
Max Phase: Preclinical
Molecular Formula: C24H30O5
Molecular Weight: 398.50
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(OC(C)(C)CO)c2ccccc12)C1COC2(CCCCC2)OO1
Standard InChI: InChI=1S/C24H30O5/c1-17(22-15-26-24(29-28-22)13-7-4-8-14-24)18-11-12-21(27-23(2,3)16-25)20-10-6-5-9-19(18)20/h5-6,9-12,22,25H,1,4,7-8,13-16H2,2-3H3
Standard InChI Key: YSUIQYRQGURCSC-UHFFFAOYSA-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: 398.50 | Molecular Weight (Monoisotopic): 398.2093 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: 0.58 |
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):