| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200625
Max Phase: Preclinical
Molecular Formula: C18H15NO4
Molecular Weight: 309.32
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccc2c(c1)N(CCc1ccccc1)C(=O)C2=O
Standard InChI: InChI=1S/C18H15NO4/c20-16(21)11-13-6-7-14-15(10-13)19(18(23)17(14)22)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
Standard InChI Key: OELLQFQLMACXSS-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: 309.32 | Molecular Weight (Monoisotopic): 309.1001 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: -0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.45 |
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):