| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741346
Max Phase: Preclinical
Molecular Formula: C21H16O5S
Molecular Weight: 380.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)c1ccc(C(=O)c2cccc(-c3ccccc3C(=O)O)c2)s1
Standard InChI: InChI=1S/C21H16O5S/c1-12(20(23)24)17-9-10-18(27-17)19(22)14-6-4-5-13(11-14)15-7-2-3-8-16(15)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)
Standard InChI Key: CTZWNHMTERKPIL-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: 380.42 | Molecular Weight (Monoisotopic): 380.0718 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: -1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.43 |
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):