| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875685
Max Phase: Preclinical
Molecular Formula: C27H28O6
Molecular Weight: 448.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Oc2ccc3ccc(OCCO)cc3c2)cc1)C1COC2(CCCC2)OO1
Standard InChI: InChI=1S/C27H28O6/c1-19(26-18-30-27(33-32-26)12-2-3-13-27)20-4-8-23(9-5-20)31-25-11-7-21-6-10-24(29-15-14-28)16-22(21)17-25/h4-11,16-17,26,28H,1-3,12-15,18H2
Standard InChI Key: WREBNWVCHKDMAF-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: 448.52 | Molecular Weight (Monoisotopic): 448.1886 | AlogP: 5.63 | #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: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.47 | 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):