| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859247
Max Phase: Preclinical
Molecular Formula: C28H30O6
Molecular Weight: 462.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2ccc3ccc(OCCO)cc3c2)cc1)C1COC2(CCCCC2)OO1
Standard InChI: InChI=1S/C28H30O6/c1-20(27-19-31-28(34-33-27)13-3-2-4-14-28)21-5-9-24(10-6-21)32-26-12-8-22-7-11-25(30-16-15-29)17-23(22)18-26/h5-12,17-18,27,29H,1-4,13-16,19H2
Standard InChI Key: VBMLFXIOLNDZQS-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: 462.54 | Molecular Weight (Monoisotopic): 462.2042 | AlogP: 6.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: 0.39 |
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):