| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170211
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
Standard InChI: InChI=1S/C17H15NO3/c1-21-13-7-8-15-14(11-13)16(19)17(20)18(15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
Standard InChI Key: QJDVHKWUCBDPJD-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: 281.31 | Molecular Weight (Monoisotopic): 281.1052 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.62 |
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):