| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170419
Max Phase: Preclinical
Molecular Formula: C26H28N4O6
Molecular Weight: 492.53
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(CCO)CC4)cc3)oc12
Standard InChI: InChI=1S/C26H28N4O6/c1-15-24(16(2)28-27-15)36-25-21(34)13-19(32)23-20(33)14-22(35-26(23)25)17-3-5-18(6-4-17)30-9-7-29(8-10-30)11-12-31/h3-6,13-14,31-32,34H,7-12H2,1-2H3,(H,27,28)
Standard InChI Key: RIAYVSFZDGKOHI-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: 492.53 | Molecular Weight (Monoisotopic): 492.2009 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.29 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: 7.58 | CX LogP: 1.12 | CX LogD: 0.94 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.10 |
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):