| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274518
Max Phase: Preclinical
Molecular Formula: C26H36ClN3O3
Molecular Weight: 474.05
Associated Items:
Representations
Canonical SMILES: CC1(C)COC(C2CCC(NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)CC2)OO1
Standard InChI: InChI=1S/C26H36ClN3O3/c1-26(2)16-31-25(32-33-26)17-3-6-19(7-4-17)29-20-8-10-21(11-9-20)30-23-13-14-28-24-15-18(27)5-12-22(23)24/h5,12-15,17,19-21,25,29H,3-4,6-11,16H2,1-2H3,(H,28,30)
Standard InChI Key: GAFIVXJSUBCRLL-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Plasmodium vinckei 20 Activities
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Plasmodium vinckei petteri 380 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 474.05 | Molecular Weight (Monoisotopic): 473.2445 | AlogP: 5.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.64 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.11 | CX LogP: 5.19 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.04 |
References
| 1. Sharma B, Singh P, Singh AK, Awasthi SK.. (2021) Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores., 219 [PMID:33989911] [10.1016/j.ejmech.2021.113408] |
Source
Source(1):