| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262751
Max Phase: Preclinical
Molecular Formula: C32H37N5O5
Molecular Weight: 571.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cnccn1)c1ccccc1)C(=O)[C@@]1(C)CO1
Standard InChI: InChI=1S/C32H37N5O5/c1-21(2)16-25(29(39)32(3)20-42-32)37-30(40)26(17-22-10-6-4-7-11-22)35-28(38)18-24(23-12-8-5-9-13-23)36-31(41)27-19-33-14-15-34-27/h4-15,19,21,24-26H,16-18,20H2,1-3H3,(H,35,38)(H,36,41)(H,37,40)/t24?,25-,26-,32+/m0/s1
Standard InChI Key: KDMQBOBDJRSWEF-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: 571.68 | Molecular Weight (Monoisotopic): 571.2795 | AlogP: 2.95 | #Rotatable Bonds: 14 |
| Polar Surface Area: 142.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 0.30 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -0.27 |
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):