| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5316195
Chembl Id: CHEMBL5316195
Max Phase: Preclinical
Molecular Formula: C14H20O7
Molecular Weight: 300.31
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)OCCC[C@]12O[C@H]([C@@H]3OO[C@H]1O3)[C@H](C)C(=O)[C@@H]2C
Standard InChI: InChI=1S/C14H20O7/c1-7-10(16)8(2)14(5-4-6-17-9(3)15)13-18-12(20-21-13)11(7)19-14/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,11+,12+,13-,14-/m1/s1
Standard InChI Key: ZNSJOXWAMWEDMG-VINRAUANSA-N
Alternative Forms
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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: 300.31 | Molecular Weight (Monoisotopic): 300.1209 | AlogP: 0.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: 1.52 |
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):