| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285464
Max Phase: Preclinical
Molecular Formula: C21H28ClNO4
Molecular Weight: 393.91
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(Nc3ccc(Cl)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C21H28ClNO4/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19,23H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18?,19-,20+,21-/m1/s1
Standard InChI Key: SIYJGJKXIBNSSF-YYPWPMNRSA-N
Associated Targets(non-human)
Plasmodium berghei 192651 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 |
|---|
Properties
| Molecular Weight: 393.91 | Molecular Weight (Monoisotopic): 393.1707 | AlogP: 4.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 1.19 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: 2.10 |
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):