| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262763
Max Phase: Preclinical
Molecular Formula: C34H45N5O6
Molecular Weight: 619.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)CC1
Standard InChI: InChI=1S/C34H45N5O6/c1-23(2)19-28(31(42)34(4)22-45-34)36-32(43)29(20-25-11-7-5-8-12-25)35-30(41)21-27(26-13-9-6-10-14-26)37-33(44)39-17-15-38(16-18-39)24(3)40/h5-14,23,27-29H,15-22H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t27?,28-,29-,34+/m0/s1
Standard InChI Key: PYMIDORDAIMDSO-VDBHTJGKSA-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: 619.76 | Molecular Weight (Monoisotopic): 619.3370 | AlogP: 2.61 | #Rotatable Bonds: 13 |
| Polar Surface Area: 140.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.37 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.29 | Np Likeness Score: -0.24 |
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):