| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211524
Max Phase: Preclinical
Molecular Formula: C14H16N2O4S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)CNC(=O)c1cc(-c2cccs2)on1
Standard InChI: InChI=1S/C14H16N2O4S/c1-14(2,3)19-12(17)8-15-13(18)9-7-10(20-16-9)11-5-4-6-21-11/h4-7H,8H2,1-3H3,(H,15,18)
Standard InChI Key: STMUECHVXIAOOB-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 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: 308.36 | Molecular Weight (Monoisotopic): 308.0831 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -2.12 |
References
| 1. Tomala MD, Magiera-Mularz K, Kubica K, Krzanik S, Zieba B, Musielak B, Pustula M, Popowicz GM, Sattler M, Dubin G, Skalniak L, Holak TA.. (2018) Identification of small-molecule inhibitors of USP2a., 150 [PMID:29529503] [10.1016/j.ejmech.2018.03.009] |
Source
Source(1):