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ID: ALA4438288
Max Phase: Preclinical
Molecular Formula: C13H7N3O2
Molecular Weight: 237.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc2c(nc1C#N)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C13H7N3O2/c1-18-13-9(6-14)15-11-10(16-13)7-4-2-3-5-8(7)12(11)17/h2-5H,1H3
Standard InChI Key: NIMDHPBOPNWALH-UHFFFAOYSA-N
Associated Targets(Human)
NQO1 Tchem Quinone reductase 1 (1746 Activities)
USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
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USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)
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USP8 Tchem Ubiquitin carboxyl-terminal hydrolase 8 (245 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 237.22 | Molecular Weight (Monoisotopic): 237.0538 | AlogP: 1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.58 |
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):