| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387269
Max Phase: Preclinical
Molecular Formula: C18H25ClN4O4
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl
Standard InChI: InChI=1S/C18H24N4O4.ClH/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24;/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22);1H
Standard InChI Key: BVRPZXMKYBDROK-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Plasmodium falciparum 966862 Activities
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Plasmodium berghei 192651 Activities
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Plasmodium yoelii 6656 Activities
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Dihydrofolate reductase 1810 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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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: 360.41 | Molecular Weight (Monoisotopic): 360.1798 | AlogP: 2.07 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.58 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 8.65 | CX LogP: -0.04 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.36 |
References
| 1. Biamonte MA, Wanner J, Le Roch KG.. (2013) Recent advances in malaria drug discovery., 23 (10): [PMID:23587422] [10.1016/j.bmcl.2013.03.067] |
| 2. Flannery EL, Fidock DA, Winzeler EA.. (2013) Using genetic methods to define the targets of compounds with antimalarial activity., 56 (20): [PMID:23927658] [10.1021/jm400325j] |
| 3. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J.. (2017) Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely., 25 (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017] |
Source
Source(1):