| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262759
Max Phase: Preclinical
Molecular Formula: C40H43N3O5
Molecular Weight: 645.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
Standard InChI: InChI=1S/C40H43N3O5/c1-27(2)23-34(37(45)40(3)26-48-40)43-39(47)35(24-28-13-7-4-8-14-28)41-36(44)25-33(31-17-11-6-12-18-31)42-38(46)32-21-19-30(20-22-32)29-15-9-5-10-16-29/h4-22,27,33-35H,23-26H2,1-3H3,(H,41,44)(H,42,46)(H,43,47)/t33?,34-,35-,40+/m0/s1
Standard InChI Key: UIZFPYLXHFZQHN-UHZFXMBTSA-N
Associated Targets(Human)
26S proteasome 143 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 645.80 | Molecular Weight (Monoisotopic): 645.3203 | AlogP: 5.83 | #Rotatable Bonds: 15 |
| Polar Surface Area: 116.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.34 | CX Basic pKa: | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.14 | Np Likeness Score: -0.07 |
References
| 1. Zhang J, Cao J, Xu L, Zhou Y, Liu T, Li J, Hu Y.. (2014) Design, synthesis and biological evaluation of novel tripeptidyl epoxyketone derivatives constructed from β-amino acid as proteasome inhibitors., 22 (11): [PMID:24767818] [10.1016/j.bmc.2014.04.011] |
Source
Source(1):