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ID: ALA5277194
Max Phase: Preclinical
Molecular Formula: C13H5N5O
Molecular Weight: 247.22
Associated Items:
Representations
Canonical SMILES: N#CNc1nc2c(nc1C#N)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C13H5N5O/c14-5-9-13(16-6-15)18-10-7-3-1-2-4-8(7)12(19)11(10)17-9/h1-4H,(H,16,18)
Standard InChI Key: RAWDFXAXTMRTEP-UHFFFAOYSA-N
Associated Targets(Human)
USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
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: | 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: 247.22 | Molecular Weight (Monoisotopic): 247.0494 | AlogP: 1.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 102.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.05 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.65 |
References
| 1. 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):