| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270786
Max Phase: Preclinical
Molecular Formula: C14H19NO4
Molecular Weight: 265.31
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C(=O)NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@H]12
Standard InChI: InChI=1S/C14H19NO4/c1-2-9-11-14(13(18)19-11,15-12(9)17)10(16)8-6-4-3-5-7-8/h4,6,8-11,16H,2-3,5,7H2,1H3,(H,15,17)/t8-,9-,10+,11+,14?/m1/s1
Standard InChI Key: XVHAMJAGYHRHGJ-CAMXFFFOSA-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: 265.31 | Molecular Weight (Monoisotopic): 265.1314 | AlogP: 0.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: 1.98 |
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):