| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4747595
Max Phase: Preclinical
Molecular Formula: C23H19N5O6S
Molecular Weight: 493.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)cc1
Standard InChI: InChI=1S/C23H19N5O6S/c24-35(33,34)26-18-7-5-15(6-8-18)21-13-28(27-25-21)12-14-9-16(11-17(10-14)22(29)30)19-3-1-2-4-20(19)23(31)32/h1-11,13,26H,12H2,(H,29,30)(H,31,32)(H2,24,33,34)
Standard InChI Key: LHQYQRUIWMRCTN-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L5 42 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 493.50 | Molecular Weight (Monoisotopic): 493.1056 | AlogP: 2.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 177.50 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: -3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.32 |
References
| 1. Gurusingha Arachchige HS,Herath Mudiyanselage PDH,VanHecke GC,Patel K,Cheaito HA,Dou QP,Ahn YH. (2021) Synthesis and evaluation of tiaprofenic acid-derived UCHL5 deubiquitinase inhibitors., 30 [PMID:33341501] [10.1016/j.bmc.2020.115931] |
Source
Source(1):