| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866656
Max Phase: Preclinical
Molecular Formula: C32H36O9
Molecular Weight: 564.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2ccc(OCCOC(=O)CCC(=O)O)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
Standard InChI: InChI=1S/C32H36O9/c1-20(29-19-38-32(41-40-29)24-15-21-14-22(17-24)18-25(32)16-21)23-2-4-27(5-3-23)39-28-8-6-26(7-9-28)36-12-13-37-31(35)11-10-30(33)34/h2-9,21-22,24-25,29H,1,10-19H2,(H,33,34)
Standard InChI Key: RCMBVIVGHOLJLS-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: 564.63 | Molecular Weight (Monoisotopic): 564.2359 | AlogP: 5.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 109.75 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: 0.47 |
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):