| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202404
Max Phase: Preclinical
Molecular Formula: C16H9N5O
Molecular Weight: 287.28
Associated Items:
Representations
Canonical SMILES: C=CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc21
Standard InChI: InChI=1S/C16H9N5O/c1-2-7-22-21-15-11-6-4-3-5-10(11)14-16(15)20-13(9-18)12(8-17)19-14/h2-6H,1,7H2/b21-15+
Standard InChI Key: XLOXSIKLUAMDGU-RCCKNPSSSA-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: 287.28 | Molecular Weight (Monoisotopic): 287.0807 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -0.69 |
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):