ID: ALA5192433
Chembl Id: CHEMBL5192433
PubChem CID: 168286104
Max Phase: Preclinical
Molecular Formula: C16H13ClFNO
Molecular Weight: 289.74
Associated Items:
Canonical SMILES: O=C1C(Cl)c2cc(F)ccc2N1CCc1ccccc1
Standard InChI: InChI=1S/C16H13ClFNO/c17-15-13-10-12(18)6-7-14(13)19(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
Standard InChI Key: FLAORFFLGCNJKY-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: 289.74 | Molecular Weight (Monoisotopic): 289.0670 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.16 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.06 |
| 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):
