ID: ALA5286198
Chembl Id: CHEMBL5286198
Max Phase: Preclinical
Molecular Formula: C16H8N4O3
Molecular Weight: 304.26
Associated Items:
Canonical SMILES: CO/C(O)=C(\C#N)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C16H8N4O3/c1-23-16(22)10(6-17)12-11(7-18)19-14-13(20-12)8-4-2-3-5-9(8)15(14)21/h2-5,22H,1H3/b16-10+
Standard InChI Key: QZFJNEHKQKZVND-MHWRWJLKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 304.26 | Molecular Weight (Monoisotopic): 304.0596 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.89 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.70 | CX Basic pKa: ┄ | CX LogP: 2.32 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.28 |
| 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(1):
