| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262764
Max Phase: Preclinical
Molecular Formula: C33H44N4O6
Molecular Weight: 592.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)CN1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
Standard InChI: InChI=1S/C33H44N4O6/c1-23(2)18-27(31(40)33(3)22-43-33)36-32(41)28(19-24-10-6-4-7-11-24)35-29(38)20-26(25-12-8-5-9-13-25)34-30(39)21-37-14-16-42-17-15-37/h4-13,23,26-28H,14-22H2,1-3H3,(H,34,39)(H,35,38)(H,36,41)/t26?,27-,28-,33+/m0/s1
Standard InChI Key: SHCQRGVFCIOHNA-UYKCIBOGSA-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: 592.74 | Molecular Weight (Monoisotopic): 592.3261 | AlogP: 2.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 129.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 5.48 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -0.41 |
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):