| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284957
Chembl Id: CHEMBL5284957
Max Phase: Preclinical
Molecular Formula: C20H33NO5
Molecular Weight: 367.49
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@H]1[C@H](NC2CCOCC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C20H33NO5/c1-12-4-5-16-13(2)17(21-14-7-10-22-11-8-14)23-18-20(16)15(12)6-9-19(3,24-18)25-26-20/h12-18,21H,4-11H2,1-3H3/t12-,13-,15+,16+,17-,18-,19+,20-/m1/s1
Standard InChI Key: GYJALCOBWLHTOW-BRWKLKQKSA-N
Alternative Forms
Associated Targets(non-human)
Plasmodium yoelii (6656 Activities)
Plasmodium berghei (192651 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 367.49 | Molecular Weight (Monoisotopic): 367.2359 | AlogP: 2.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.18 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 3.13 | CX LogD: 1.20 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: 2.47 |
References
| 1. Patel OPS, Beteck RM, Legoabe LJ.. (2021) Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research., 213 [PMID:33508479] [10.1016/j.ejmech.2021.113193] |
Source
Source(1):