| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174851
Max Phase: Preclinical
Molecular Formula: C22H24N2O5
Molecular Weight: 396.44
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1OC
Standard InChI: InChI=1S/C22H24N2O5/c1-23-8-10-24(11-9-23)15-6-4-14(5-7-15)18-12-16(25)20-17(26)13-19(27-2)21(28-3)22(20)29-18/h4-7,12-13,26H,8-11H2,1-3H3
Standard InChI Key: WGZISODTDDHSNQ-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: 396.44 | Molecular Weight (Monoisotopic): 396.1685 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 7.55 | CX LogP: 2.39 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: 0.38 |
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):