| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185694
Max Phase: Preclinical
Molecular Formula: C22H24N2O6
Molecular Weight: 412.44
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(CCO)CC4)cc3)oc12
Standard InChI: InChI=1S/C22H24N2O6/c1-29-21-18(28)12-16(26)20-17(27)13-19(30-22(20)21)14-2-4-15(5-3-14)24-8-6-23(7-9-24)10-11-25/h2-5,12-13,25-26,28H,6-11H2,1H3
Standard InChI Key: AYBAHAZDNKLZSP-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 8 245 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: 412.44 | Molecular Weight (Monoisotopic): 412.1634 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 7.73 | CX LogP: 1.19 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: 0.35 |
References
| 1. Tian Y, Liu K, Liu R, Qiu Z, Xu Y, Wei W, Xu X, Wang J, Ding H, Li Z, Bian J.. (2022) Discovery of Potent Small-Molecule USP8 Inhibitors for the Treatment of Breast Cancer through Regulating ERα Expression., 65 (13.0): [PMID:35786929] [10.1021/acs.jmedchem.2c00013] |
Source
Source(1):