| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213525
Max Phase: Preclinical
Molecular Formula: C12H14ClNS
Molecular Weight: 203.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1ccc(Cc2cccs2)cc1
Standard InChI: InChI=1S/C12H13NS.ClH/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12;/h1-7H,8-9,13H2;1H
Standard InChI Key: BRDMSBXGZSSVJT-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: 203.31 | Molecular Weight (Monoisotopic): 203.0769 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 3.10 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.82 | Np Likeness Score: -1.40 |
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):