| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204948
Max Phase: Preclinical
Molecular Formula: C28H30N2O4
Molecular Weight: 458.56
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(N=C3c4ccccc4-c4ccccc43)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Standard InChI: InChI=1S/C28H30N2O4/c1-16-12-13-23-17(2)25(31)30(26-28(23)22(16)14-15-27(3,32-26)33-34-28)29-24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24/h4-11,16-17,22-23,26H,12-15H2,1-3H3/t16-,17-,22+,23+,26-,27-,28-/m1/s1
Standard InChI Key: IIFMUTGHKSFJCV-ISMHVECZSA-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: 458.56 | Molecular Weight (Monoisotopic): 458.2206 | AlogP: 5.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.13 | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 1.44 |
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):