| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290569
Max Phase: Preclinical
Molecular Formula: C21H39N3O4
Molecular Weight: 397.56
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CC
Standard InChI: InChI=1S/C21H39N3O4/c1-7-9-10-16(13-25)22-20(27)18(12-15(5)6)24-21(28)17(11-14(3)4)23-19(26)8-2/h13-18H,7-12H2,1-6H3,(H,22,27)(H,23,26)(H,24,28)/t16-,17+,18-/m0/s1
Standard InChI Key: QOEYAPYNBRIKGN-KSZLIROESA-N
Associated Targets(Human)
20S proteasome 530 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 397.56 | Molecular Weight (Monoisotopic): 397.2941 | AlogP: 2.33 | #Rotatable Bonds: 14 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: 0.31 |
References
| 1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T.. (2021) Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities., 64 (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640] |
Source
Source(1):