| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200738
Max Phase: Preclinical
Molecular Formula: C23H28O5
Molecular Weight: 384.47
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(OC(C)(C)CO)c2ccccc12)C1COC2(CCCC2)OO1
Standard InChI: InChI=1S/C23H28O5/c1-16(21-14-25-23(28-27-21)12-6-7-13-23)17-10-11-20(26-22(2,3)15-24)19-9-5-4-8-18(17)19/h4-5,8-11,21,24H,1,6-7,12-15H2,2-3H3
Standard InChI Key: MXBPBYALVPAEPQ-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: 384.47 | Molecular Weight (Monoisotopic): 384.1937 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.15 | 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: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: 0.62 |
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):