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ID: ALA3287947
Max Phase: Preclinical
Molecular Formula: C16H19BrN2O2
Molecular Weight: 351.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
Standard InChI: InChI=1S/C16H19BrN2O2/c1-11(2)5-7-18-15(20)10-19-8-6-12-3-4-13(17)9-14(12)16(19)21/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,18,20)
Standard InChI Key: YQYSOQQQHUHRHC-UHFFFAOYSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 Activities
Proteasome Macropain subunit 1025 Activities
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Proteasome component C5 935 Activities
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Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 351.24 | Molecular Weight (Monoisotopic): 350.0630 | AlogP: 2.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -1.14 |
References
| 1. Troiano V, Scarbaci K, Ettari R, Micale N, Cerchia C, Pinto A, Schirmeister T, Novellino E, Grasso S, Lavecchia A, Zappalà M.. (2014) Optimization of peptidomimetic boronates bearing a P3 bicyclic scaffold as proteasome inhibitors., 83 [PMID:24946214] [10.1016/j.ejmech.2014.06.017] |
| 2. Ettari R, Iraci N, Di Chio C, Previti S, Danzè M, Zappalà M.. (2022) Development of isoquinolinone derivatives as immunoproteasome inhibitors., 55 [PMID:34838650] [10.1016/j.bmcl.2021.128478] |
Source
Source(1):