| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205464
Max Phase: Preclinical
Molecular Formula: C22H27N3O6
Molecular Weight: 429.47
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(/N=C/c3cccc([N+](=O)[O-])c3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Standard InChI: InChI=1S/C22H27N3O6/c1-13-7-8-18-14(2)19(26)24(23-12-15-5-4-6-16(11-15)25(27)28)20-22(18)17(13)9-10-21(3,29-20)30-31-22/h4-6,11-14,17-18,20H,7-10H2,1-3H3/b23-12+/t13-,14-,17+,18+,20-,21-,22-/m1/s1
Standard InChI Key: BLHIPXMMFKCBSY-QDKFLVBYSA-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: 429.47 | Molecular Weight (Monoisotopic): 429.1900 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.97 |
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):