| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216347
Max Phase: Preclinical
Molecular Formula: C20H18N2O5S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CC(C(=O)OCc3cc(-c4cccs4)on3)CC2=O)cc1
Standard InChI: InChI=1S/C20H18N2O5S/c1-25-16-6-4-15(5-7-16)22-11-13(9-19(22)23)20(24)26-12-14-10-17(27-21-14)18-3-2-8-28-18/h2-8,10,13H,9,11-12H2,1H3
Standard InChI Key: RAAHELJXGHVJJL-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: 398.44 | Molecular Weight (Monoisotopic): 398.0936 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -2.18 |
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):