| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285388
Max Phase: Preclinical
Molecular Formula: C24H36N4O4
Molecular Weight: 444.58
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](NC2CCN(c3ncccn3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C24H36N4O4/c1-15-5-6-19-16(2)20(27-17-8-13-28(14-9-17)22-25-11-4-12-26-22)29-21-24(19)18(15)7-10-23(3,30-21)31-32-24/h4,11-12,15-21,27H,5-10,13-14H2,1-3H3/t15-,16-,18+,19+,20-,21-,23+,24-/m1/s1
Standard InChI Key: WOUNKLKGYSNKLR-PNXGDYLKSA-N
Associated Targets(non-human)
Plasmodium yoelii 6656 Activities
Plasmodium berghei 192651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 444.58 | Molecular Weight (Monoisotopic): 444.2737 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.97 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 3.84 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.71 | Np Likeness Score: 1.30 |
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):