| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284459
Chembl Id: CHEMBL5284459
Max Phase: Preclinical
Molecular Formula: C41H68BrNO7
Molecular Weight: 686.99
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)c1ccc(COC2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.[Br-]
Standard InChI: InChI=1S/C41H68NO7.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-27-42(5,6)28-29-44-37(43)34-22-20-33(21-23-34)30-45-38-32(3)36-24-19-31(2)35-25-26-40(4)47-39(46-38)41(35,36)49-48-40;/h20-23,31-32,35-36,38-39H,7-19,24-30H2,1-6H3;1H/q+1;/p-1/t31-,32-,35+,36+,38?,39-,40+,41-;/m1./s1
Standard InChI Key: CLTKTIQYTIWEGC-BHPBWVLBSA-M
Associated Targets(non-human)
Plasmodium yoelii (6656 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: 686.99 | Molecular Weight (Monoisotopic): 686.4990 | AlogP: 9.35 | #Rotatable Bonds: 20 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: 1.66 |
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):