| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860217
Max Phase: Preclinical
Molecular Formula: C36H38O9
Molecular Weight: 614.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2cccc3c(OCCOC(=O)CCC(=O)O)cccc23)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
Standard InChI: InChI=1S/C36H38O9/c1-22(33-21-42-36(45-44-33)26-17-23-16-24(19-26)20-27(36)18-23)25-8-10-28(11-9-25)43-32-7-3-4-29-30(32)5-2-6-31(29)40-14-15-41-35(39)13-12-34(37)38/h2-11,23-24,26-27,33H,1,12-21H2,(H,37,38)
Standard InChI Key: CVJRJHGSLDIANW-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: 614.69 | Molecular Weight (Monoisotopic): 614.2516 | AlogP: 6.93 | #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: 3.88 | CX Basic pKa: | CX LogP: 6.75 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: 0.41 |
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):