| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392825
Max Phase: Preclinical
Molecular Formula: C29H24F3N5O2S
Molecular Weight: 563.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(-c2nc(NCc3ccc(-c4ccnc(C(F)(F)F)c4)cc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C29H24F3N5O2S/c1-37(2)40(38,39)23-13-11-21(12-14-23)27-35-25-6-4-3-5-24(25)28(36-27)34-18-19-7-9-20(10-8-19)22-15-16-33-26(17-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,34,35,36)
Standard InChI Key: ABXZGYQNKBREDN-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: 563.61 | Molecular Weight (Monoisotopic): 563.1603 | AlogP: 6.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 6.53 | CX LogD: 6.52 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):