| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2144532
Max Phase: Preclinical
Molecular Formula: C28H31F3N4O3
Molecular Weight: 528.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)C1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)C1CCN(C(C)=O)CC1
Standard InChI: InChI=1S/C28H31F3N4O3/c1-3-4-15-32-26(37)25-24(19-9-11-21(12-10-19)28(29,30)31)33-22-7-5-6-8-23(22)35(25)27(38)20-13-16-34(17-14-20)18(2)36/h5-12,20,25H,3-4,13-17H2,1-2H3,(H,32,37)
Standard InChI Key: RMKDHZDPRBJAGM-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-synuclein 10960 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 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: 528.58 | Molecular Weight (Monoisotopic): 528.2348 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 0.37 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.55 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):