| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797098
Max Phase: Preclinical
Molecular Formula: C15H22N2O5S
Molecular Weight: 342.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)C)C(=O)O)cc1
Standard InChI: InChI=1S/C15H22N2O5S/c1-10(2)9-16-14(18)8-13(15(19)20)17-23(21,22)12-6-4-11(3)5-7-12/h4-7,10,13,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)/t13-/m0/s1
Standard InChI Key: MBMKDKKYIMJTPS-ZDUSSCGKSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 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: 342.42 | Molecular Weight (Monoisotopic): 342.1249 | AlogP: 0.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.97 |
References
| 1. Sun Q,Zhou T,Xi D,Li X,Lü Z,Xu F,Wang C,Niu Y,Xu P. (2020) Design and synthesis of tripeptidyl furylketones as selective inhibitors against the β5 subunit of human 20S proteasome., 192 [PMID:32146375] [10.1016/j.ejmech.2020.112160] |
Source
Source(1):