| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290119
Max Phase: Preclinical
Molecular Formula: C49H72ClN4O10+
Molecular Weight: 912.59
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H](OCCN2CC[N+](CCNc3ccnc4cc(Cl)ccc34)(CCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)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/C49H72ClN4O10/c1-30-7-11-38-32(3)42(57-44-48(38)36(30)13-16-46(5,59-44)61-63-48)55-27-22-53-20-24-54(25-21-53,23-19-52-40-15-18-51-41-29-34(50)9-10-35(40)41)26-28-56-43-33(4)39-12-8-31(2)37-14-17-47(6)60-45(58-43)49(37,39)64-62-47/h9-10,15,18,29-33,36-39,42-45H,7-8,11-14,16-17,19-28H2,1-6H3,(H,51,52)/q+1/t30-,31-,32-,33-,36+,37+,38+,39+,42+,43+,44-,45-,46+,47+,48-,49-/m1/s1
Standard InChI Key: WVJZCGUVKWSZIR-DUIQPEGFSA-N
Associated Targets(non-human)
Plasmodium vinckei 20 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: 912.59 | Molecular Weight (Monoisotopic): 911.4931 | AlogP: 7.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 120.46 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.25 | CX LogP: 4.53 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.16 | Np Likeness Score: 0.82 |
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):