| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866157
Max Phase: Preclinical
Molecular Formula: C32H34O6
Molecular Weight: 514.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2cccc3c(OCCO)cccc23)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
Standard InChI: InChI=1S/C32H34O6/c1-20(31-19-35-32(38-37-31)24-15-21-14-22(17-24)18-25(32)16-21)23-8-10-26(11-9-23)36-30-7-3-4-27-28(30)5-2-6-29(27)34-13-12-33/h2-11,21-22,24-25,31,33H,1,12-19H2
Standard InChI Key: LLBDUJPCQSJEAX-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: 514.62 | Molecular Weight (Monoisotopic): 514.2355 | AlogP: 6.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.49 | CX LogD: 6.49 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: 0.58 |
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):