| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198716
Max Phase: Preclinical
Molecular Formula: C25H26N4O5
Molecular Weight: 462.51
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCNCC4)cc3)oc12
Standard InChI: InChI=1S/C25H26N4O5/c1-14-23(15(2)28-27-14)34-24-20(32)12-18(30)22-19(31)13-21(33-25(22)24)16-4-6-17(7-5-16)29-10-3-8-26-9-11-29/h4-7,12-13,26,30,32H,3,8-11H2,1-2H3,(H,27,28)
Standard InChI Key: FPYCNCUOBVIUQK-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: 462.51 | Molecular Weight (Monoisotopic): 462.1903 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.85 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 9.69 | CX LogP: 1.76 | CX LogD: 1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.12 |
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):