| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA540117
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O4S
Molecular Weight: 364.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1c(C(=O)c2ccc3ccccc3c2)sc2[nH]c(=O)c(C(=O)O)cc12
Standard InChI: InChI=1S/C19H12N2O4S.ClH/c20-14-12-8-13(19(24)25)17(23)21-18(12)26-16(14)15(22)11-6-5-9-3-1-2-4-10(9)7-11;/h1-8H,20H2,(H,21,23)(H,24,25);1H
Standard InChI Key: VPOJXTIQGPGUBJ-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: 364.38 | Molecular Weight (Monoisotopic): 364.0518 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| 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: 2.90 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 0.05 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.79 |
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):