| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869812
Max Phase: Preclinical
Molecular Formula: C23H26O6
Molecular Weight: 398.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2ccc(OCCO)cc2)cc1)C1COC2(CCCC2)OO1
Standard InChI: InChI=1S/C23H26O6/c1-17(22-16-26-23(29-28-22)12-2-3-13-23)18-4-6-20(7-5-18)27-21-10-8-19(9-11-21)25-15-14-24/h4-11,22,24H,1-3,12-16H2
Standard InChI Key: UZZMTBDCQUBDKQ-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium yoelii 6656 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 398.46 | Molecular Weight (Monoisotopic): 398.1729 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: 0.45 |
References
| 1. Shukla M, Hassam M, Kumar Yadav D, Sharma S, Singh C, Puri SK, Shrivastava R, Prakash Verma V.. (2021) Synthesis of novel 1,2,4-trioxanes and antimalarial evaluation against multidrug-resistant Plasmodium yoelii nigeriensis., 49 [PMID:34365007] [10.1016/j.bmcl.2021.128305] |
Source
Source(1):