| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202495
Max Phase: Preclinical
Molecular Formula: C22H17ClN2O4
Molecular Weight: 408.84
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@H](Oc2ccc(-c3nc4c(o3)C(=O)c3ccccc3C4=O)cc2Cl)C1
Standard InChI: InChI=1S/C22H17ClN2O4/c1-25-9-8-13(11-25)28-17-7-6-12(10-16(17)23)22-24-18-19(26)14-4-2-3-5-15(14)20(27)21(18)29-22/h2-7,10,13H,8-9,11H2,1H3/t13-/m1/s1
Standard InChI Key: OPMVXJUVSNDLNH-CYBMUJFWSA-N
Associated Targets(Human)
Ubiquitin thioesterase OTUB1 157 Activities
Ubiquitin carboxyl-terminal hydrolase 8 245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 408.84 | Molecular Weight (Monoisotopic): 408.0877 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.58 | CX LogP: 3.60 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.39 |
References
| 1. Tan L, Shan H, Han C, Zhang Z, Shen J, Zhang X, Xiang H, Lu K, Qi C, Li Y, Zhuang G, Chen G, Tan L.. (2022) Discovery of Potent OTUB1/USP8 Dual Inhibitors Targeting Proteostasis in Non-Small-Cell Lung Cancer., 65 (20.0): [PMID:36221183] [10.1021/acs.jmedchem.2c00408] |
Source
Source(1):