| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858334
Max Phase: Preclinical
Molecular Formula: C31H32O9
Molecular Weight: 548.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2cccc3c(OCCOC(=O)CCC(=O)O)cccc23)cc1)C1COC2(CCCC2)OO1
Standard InChI: InChI=1S/C31H32O9/c1-21(28-20-37-31(40-39-28)16-2-3-17-31)22-10-12-23(13-11-22)38-27-9-5-6-24-25(27)7-4-8-26(24)35-18-19-36-30(34)15-14-29(32)33/h4-13,28H,1-3,14-20H2,(H,32,33)
Standard InChI Key: XHNDWMWIERYJOL-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: 548.59 | Molecular Weight (Monoisotopic): 548.2046 | AlogP: 6.05 | #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: 5.70 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: 0.21 |
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):