| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4203286
Max Phase: Preclinical
Molecular Formula: C18H14N2O4S
Molecular Weight: 354.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Oc1ccc(C#N)cc1)C(=O)OCc1cc(-c2cccs2)on1
Standard InChI: InChI=1S/C18H14N2O4S/c1-12(23-15-6-4-13(10-19)5-7-15)18(21)22-11-14-9-16(24-20-14)17-3-2-8-25-17/h2-9,12H,11H2,1H3
Standard InChI Key: UZZVNQUABWCEDS-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: 354.39 | Molecular Weight (Monoisotopic): 354.0674 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -2.30 |
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):