| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449410
Max Phase: Preclinical
Molecular Formula: C31H33N3O4S
Molecular Weight: 543.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccccc3)cccc12
Standard InChI: InChI=1S/C31H33N3O4S/c1-31(2,3)34-39(37,38)28-19-11-16-24-25(28)17-10-18-26(24)33-30(36)27(20-22-12-6-4-7-13-22)32-29(35)21-23-14-8-5-9-15-23/h4-19,27,34H,20-21H2,1-3H3,(H,32,35)(H,33,36)/t27-/m0/s1
Standard InChI Key: IWDALCUXMOYCLL-MHZLTWQESA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 30 944 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: 543.69 | Molecular Weight (Monoisotopic): 543.2192 | AlogP: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.04 |
References
| 1. (2018) Usp30 inhibitors, |
| 2. Kluge AF,Lagu BR,Maiti P,Jaleel M,Webb M,Malhotra J,Mallat A,Srinivas PA,Thompson JE. (2018) Novel highly selective inhibitors of ubiquitin specific protease 30 (USP30) accelerate mitophagy., 28 (15): [PMID:29935771] [10.1016/j.bmcl.2018.05.013] |
Source
Source(2):