ID: ALA5282045
Chembl Id: CHEMBL5282045
Max Phase: Preclinical
Molecular Formula: C11H9N5
Molecular Weight: 211.23
Associated Items:
Canonical SMILES: N#Cc1ncc(-c2ccc(N)nc2)cc1N
Standard InChI: InChI=1S/C11H9N5/c12-4-10-9(13)3-8(6-15-10)7-1-2-11(14)16-5-7/h1-3,5-6H,13H2,(H2,14,16)
Standard InChI Key: YFWGBFDDMYKSAL-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: 211.23 | Molecular Weight (Monoisotopic): 211.0858 | AlogP: 1.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.61 | 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: 6.24 | CX LogP: 0.36 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
| 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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