| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198450
Max Phase: Preclinical
Molecular Formula: C20H26N2O4S
Molecular Weight: 390.51
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(/N=C/c3cccs3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Standard InChI: InChI=1S/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3/b21-11+/t12-,13-,15+,16+,18-,19-,20-/m1/s1
Standard InChI Key: QSHIMAUHGOXBSC-GEBNUDIDSA-N
Associated Targets(non-human)
Plasmodium yoelii nigeriensis 1119 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: 390.51 | Molecular Weight (Monoisotopic): 390.1613 | AlogP: 3.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.29 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 1.17 |
References
| 1. Karnatak M, Hassam M, Singh AS, Yadav DK, Singh C, Puri SK, Verma VP.. (2022) Novel hydrazone derivatives of N-amino-11-azaartemisinin with high order of antimalarial activity against multidrug-resistant Plasmodium yoelii nigeriensis in Swiss mice via intramuscular route., 58 [PMID:34974111] [10.1016/j.bmcl.2021.128522] |
Source
Source(1):