| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866100
Max Phase: Preclinical
Molecular Formula: C28H32O6
Molecular Weight: 464.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2ccc(OCCO)cc2)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
Standard InChI: InChI=1S/C28H32O6/c1-18(21-2-4-25(5-3-21)32-26-8-6-24(7-9-26)30-11-10-29)27-17-31-28(34-33-27)22-13-19-12-20(15-22)16-23(28)14-19/h2-9,19-20,22-23,27,29H,1,10-17H2
Standard InChI Key: UUPJQSNURRTTJT-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: 464.56 | Molecular Weight (Monoisotopic): 464.2199 | AlogP: 5.36 | #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: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: 0.68 |
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):