| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198554
Max Phase: Preclinical
Molecular Formula: C14H16FNO2
Molecular Weight: 249.28
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CCN1C(=O)C(=O)c2cc(F)ccc21
Standard InChI: InChI=1S/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
Standard InChI Key: BXKLRQNWWNEHHA-UHFFFAOYSA-N
Associated Targets(Human)
PARK7 Tbio Parkinson disease protein 7 (54 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: 249.28 | Molecular Weight (Monoisotopic): 249.1165 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.08 |
References
| 1. Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y.. (2021) Deglycase-activity oriented screening to identify DJ-1 inhibitors., 12 (7.0): [PMID:34355187] [10.1039/D1MD00062D] |
Source
Source(1):