ID: ALA5290765
Chembl Id: CHEMBL5290765
Max Phase: Preclinical
Molecular Formula: C12H14N4O
Molecular Weight: 230.27
Associated Items:
Canonical SMILES: CCOc1ncc(-c2ccc(N)nc2)cc1N
Standard InChI: InChI=1S/C12H14N4O/c1-2-17-12-10(13)5-9(7-16-12)8-3-4-11(14)15-6-8/h3-7H,2,13H2,1H3,(H2,14,15)
Standard InChI Key: FIROOQCJSZWITB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 230.27 | Molecular Weight (Monoisotopic): 230.1168 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.25 | CX LogP: 0.92 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.43 |
| 1. Yang C, Gong Y, Gao Y, Deng M, Liu X, Yang Y, Ling Y, Jia Y, Zhou Y.. (2023) Design, synthesis and in vitro biological evaluation of 2-aminopyridine derivatives as novel PI3Kδ inhibitors for hematological cancer., 82 [PMID:36706844] [10.1016/j.bmcl.2023.129152] |
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