| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1222380
Max Phase: Preclinical
Molecular Formula: C19H16F2N2O2
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1
Standard InChI: InChI=1S/C19H16F2N2O2/c1-2-6-14-12-18(23(22-14)15-8-5-7-13(20)11-15)25-19(24)16-9-3-4-10-17(16)21/h3-5,7-12H,2,6H2,1H3
Standard InChI Key: QLIOVDVMLQGCBA-UHFFFAOYSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
Associated Targets(non-human)
Brain (4256 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum (966862 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 |
|---|
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: 342.35 | Molecular Weight (Monoisotopic): 342.1180 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.76 |
References
| 1. Varma H, Voisine C, DeMarco CT, Cattaneo E, Lo DC, Hart AC, Stockwell BR.. (2007) Selective inhibitors of death in mutant huntingtin cells., 3 (2): [PMID:17195849] [10.1038/nchembio852] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
| 3. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(2):