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ID: ALA5172870
Max Phase: Preclinical
Molecular Formula: C24H26N2O4
Molecular Weight: 406.48
Associated Items:
Representations
Canonical SMILES: COc1cc2ccn(C/C=C/C(=O)NCCCc3ccccc3)c(=O)c2cc1OC
Standard InChI: InChI=1S/C24H26N2O4/c1-29-21-16-19-12-15-26(24(28)20(19)17-22(21)30-2)14-7-11-23(27)25-13-6-10-18-8-4-3-5-9-18/h3-5,7-9,11-12,15-17H,6,10,13-14H2,1-2H3,(H,25,27)/b11-7+
Standard InChI Key: NXLXBPDLHPZMCS-YRNVUSSQSA-N
Associated Targets(Human)
Proteasome component C5 935 Activities
Proteasome Macropain subunit 1025 Activities
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Proteasome Macropain subunit MB1 2451 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 406.48 | Molecular Weight (Monoisotopic): 406.1893 | AlogP: 3.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.20 |
References
| 1. 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):