ID: ALA5205386
Chembl Id: CHEMBL5205386
PubChem CID: 13701500
Max Phase: Preclinical
Molecular Formula: C18H14O2
Molecular Weight: 262.31
Associated Items:
Canonical SMILES: O=C1C=C(CCc2ccccc2)c2ccccc2C1=O
Standard InChI: InChI=1S/C18H14O2/c19-17-12-14(11-10-13-6-2-1-3-7-13)15-8-4-5-9-16(15)18(17)20/h1-9,12H,10-11H2
Standard InChI Key: GPASHFSROBWQRH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 262.31 | Molecular Weight (Monoisotopic): 262.0994 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.14 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.86 |
| 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(1):
