| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206972
Max Phase: Preclinical
Molecular Formula: C29H26N4O7
Molecular Weight: 542.55
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)oc12
Standard InChI: InChI=1S/C29H26N4O7/c1-16-26(17(2)31-30-16)40-27-22(36)14-20(34)25-21(35)15-24(39-28(25)27)18-5-7-19(8-6-18)32-9-11-33(12-10-32)29(37)23-4-3-13-38-23/h3-8,13-15,34,36H,9-12H2,1-2H3,(H,30,31)
Standard InChI Key: IYDXDQDVASKZKZ-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: 542.55 | Molecular Weight (Monoisotopic): 542.1801 | AlogP: 4.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.27 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.84 | CX Basic pKa: 3.01 | CX LogP: 2.82 | CX LogD: 1.14 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -0.39 |
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):