ID: ALA5270413
Chembl Id: CHEMBL5270413
Max Phase: Preclinical
Molecular Formula: C15H11N3O3
Molecular Weight: 281.27
Associated Items:
Canonical SMILES: COCCOc1nc2c(nc1C#N)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C15H11N3O3/c1-20-6-7-21-15-11(8-16)17-13-12(18-15)9-4-2-3-5-10(9)14(13)19/h2-5H,6-7H2,1H3
Standard InChI Key: YMUQPZVRIVWORD-UHFFFAOYSA-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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| 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: 281.27 | Molecular Weight (Monoisotopic): 281.0800 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.85 |
| 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] |
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