| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3319599
Max Phase: Preclinical
Molecular Formula: C25H40FN7O6
Molecular Weight: 553.64
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Standard InChI: InChI=1S/C25H40FN7O6/c1-6-7-8-17(22(36)31-18(9-14(2)3)21(35)25(5)13-39-25)30-23(37)19-10-16(26)12-33(19)24(38)15(4)29-20(34)11-28-32-27/h14-19H,6-13H2,1-5H3,(H,29,34)(H,30,37)(H,31,36)/t15-,16+,17-,18-,19-,25+/m0/s1
Standard InChI Key: SFVASCQPUQJGPO-KNOPUDJJSA-N
Associated Targets(Human)
Proteasome subunit beta type-9 308 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 553.64 | Molecular Weight (Monoisotopic): 553.3024 | AlogP: 1.30 | #Rotatable Bonds: 15 |
| Polar Surface Area: 185.97 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -10.25 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.83 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: 0.24 |
References
| 1. de Bruin G, Huber EM, Xin BT, van Rooden EJ, Al-Ayed K, Kim KB, Kisselev AF, Driessen C, van der Stelt M, van der Marel GA, Groll M, Overkleeft HS.. (2014) Structure-based design of β1i or β5i specific inhibitors of human immunoproteasomes., 57 (14): [PMID:25006746] [10.1021/jm500716s] |
Source
Source(1):