| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA540118
Max Phase: Preclinical
Molecular Formula: C10H9ClN2O4S
Molecular Weight: 252.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N.Cl
Standard InChI: InChI=1S/C10H8N2O4S.ClH/c1-3(13)7-6(11)4-2-5(10(15)16)8(14)12-9(4)17-7;/h2H,11H2,1H3,(H,12,14)(H,15,16);1H
Standard InChI Key: NNMDITWTFJJGNE-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L1 107 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: 252.25 | Molecular Weight (Monoisotopic): 252.0205 | AlogP: 1.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.25 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 0.64 | CX LogD: -2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.89 |
References
| 1. Mermerian AH, Case A, Stein RL, Cuny GD.. (2007) Structure-activity relationship, kinetic mechanism, and selectivity for a new class of ubiquitin C-terminal hydrolase-L1 (UCH-L1) inhibitors., 17 (13): [PMID:17449248] [10.1016/j.bmcl.2007.04.027] |
Source
Source(1):