| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194203
Max Phase: Preclinical
Molecular Formula: C23H19NO2
Molecular Weight: 341.41
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(CCc2ccccc2)c2ccc(Cc3ccccc3)cc21
Standard InChI: InChI=1S/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2
Standard InChI Key: CQGQPTJVGDBGGR-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: 341.41 | Molecular Weight (Monoisotopic): 341.1416 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| 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: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.40 |
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):