| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA241722
Max Phase: Preclinical
Molecular Formula: C20H24N2O4S
Molecular Weight: 388.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C20H24N2O4S/c1-26-18-11-7-10-17(14-18)22(15-20(23)21-16-8-5-6-9-16)27(24,25)19-12-3-2-4-13-19/h2-4,7,10-14,16H,5-6,8-9,15H2,1H3,(H,21,23)
Standard InChI Key: BIAWHVQCLVVESI-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 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: 388.49 | Molecular Weight (Monoisotopic): 388.1457 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.78 |
References
| 1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K.. (2007) Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening., 15 (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016] |
Source
Source(1):