| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392716
Max Phase: Preclinical
Molecular Formula: C21H13BrF3N3O2S
Molecular Weight: 508.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H13BrF3N3O2S/c22-13-9-11-14(12-10-13)31(29,30)28-20-16-6-2-4-8-18(16)26-19(27-20)15-5-1-3-7-17(15)21(23,24)25/h1-12H,(H,26,27,28)
Standard InChI Key: RLEIPQXETMCPRJ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 508.32 | Molecular Weight (Monoisotopic): 506.9864 | AlogP: 5.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.32 | CX Basic pKa: 2.27 | CX LogP: 6.62 | CX LogD: 5.82 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):