ID: ALA5271533
Chembl Id: CHEMBL5271533
Max Phase: Preclinical
Molecular Formula: C10H11N5
Molecular Weight: 201.23
Associated Items:
Canonical SMILES: Nc1ccc(-c2cnc(N)c(N)c2)cn1
Standard InChI: InChI=1S/C10H11N5/c11-8-3-7(5-15-10(8)13)6-1-2-9(12)14-4-6/h1-5H,11H2,(H2,12,14)(H2,13,15)
Standard InChI Key: RFBRUKJIPOHUCF-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: 201.23 | Molecular Weight (Monoisotopic): 201.1014 | AlogP: 0.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 103.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.91 | CX LogP: -0.11 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: 0.12 |
| 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] |
Source(1):
