| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187404
Max Phase: Preclinical
Molecular Formula: C18H14FN3O2
Molecular Weight: 323.33
Associated Items:
Representations
Canonical SMILES: Cn1c(CCN2C(=O)C(=O)c3cc(F)ccc32)nc2ccccc21
Standard InChI: InChI=1S/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3
Standard InChI Key: WTPFEFBIQHOJAD-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: 323.33 | Molecular Weight (Monoisotopic): 323.1070 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.98 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.66 |
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):