| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3260672
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O4
Molecular Weight: 387.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/CNC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H18ClN3O4/c1-27-17(24)7-4-12-21-18(25)15-5-2-3-6-16(15)23-19(26)22-14-10-8-13(20)9-11-14/h2-11H,12H2,1H3,(H,21,25)(H2,22,23,26)/b7-4+
Standard InChI Key: GCVBQJMNYQUGJD-QPJJXVBHSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 8 245 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: 387.82 | Molecular Weight (Monoisotopic): 387.0986 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.13 |
References
| 1. Kathman SG, Xu Z, Statsyuk AV.. (2014) A fragment-based method to discover irreversible covalent inhibitors of cysteine proteases., 57 (11): [PMID:24870364] [10.1021/jm500345q] |
Source
Source(1):