| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262761
Max Phase: Preclinical
Molecular Formula: C32H37N3O5S
Molecular Weight: 575.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
Standard InChI: InChI=1S/C32H37N3O5S/c1-21(2)17-25(29(37)32(3)20-40-32)35-30(38)26(18-22-11-6-4-7-12-22)33-28(36)19-24(23-13-8-5-9-14-23)34-31(39)27-15-10-16-41-27/h4-16,21,24-26H,17-20H2,1-3H3,(H,33,36)(H,34,39)(H,35,38)/t24?,25-,26-,32+/m0/s1
Standard InChI Key: BZRRKMMUABZGLP-NDVNPPQMSA-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: 575.73 | Molecular Weight (Monoisotopic): 575.2454 | AlogP: 4.23 | #Rotatable Bonds: 14 |
| Polar Surface Area: 116.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.37 |
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):