| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208383
Max Phase: Preclinical
Molecular Formula: C20H11N5O
Molecular Weight: 337.34
Associated Items:
Representations
Canonical SMILES: N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\OCc1ccccc1
Standard InChI: InChI=1S/C20H11N5O/c21-10-16-17(11-22)24-20-18(23-16)14-8-4-5-9-15(14)19(20)25-26-12-13-6-2-1-3-7-13/h1-9H,12H2/b25-19+
Standard InChI Key: GKOWDIBLCDZJHF-NCELDCMTSA-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: 337.34 | Molecular Weight (Monoisotopic): 337.0964 | AlogP: 3.17 | #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: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.76 |
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):