| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516637
Max Phase: Preclinical
Molecular Formula: C12H6N4O
Molecular Weight: 222.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1nc2c(nc1N)-c1ccccc1C2=O
Standard InChI: InChI=1S/C12H6N4O/c13-5-8-12(14)16-9-6-3-1-2-4-7(6)11(17)10(9)15-8/h1-4H,(H2,14,16)
Standard InChI Key: RCHPGNATOYICNX-UHFFFAOYSA-N
Associated Targets(Human)
NQO1 Tchem Quinone reductase 1 (1746 Activities)
USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP8 Tchem Ubiquitin carboxyl-terminal hydrolase 8 (245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 222.21 | Molecular Weight (Monoisotopic): 222.0542 | AlogP: 1.14 | #Rotatable Bonds: 0 |
| Polar Surface Area: 92.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.51 |
References
| 1. Wu X, Li X, Li Z, Yu Y, You Q, Zhang X.. (2018) Discovery of Nonquinone Substrates for NAD(P)H: Quinone Oxidoreductase 1 (NQO1) as Effective Intracellular ROS Generators for the Treatment of Drug-Resistant Non-Small-Cell Lung Cancer., 61 (24): [PMID:30508483] [10.1021/acs.jmedchem.8b01424] |
| 2. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107] |
Source
Source(1):