ID: ALA5270285
Chembl Id: CHEMBL5270285
Max Phase: Preclinical
Molecular Formula: C11H7ClF3N3
Molecular Weight: 273.64
Associated Items:
Canonical SMILES: Nc1ccc(-c2cnc(Cl)c(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C11H7ClF3N3/c12-10-8(11(13,14)15)3-7(5-18-10)6-1-2-9(16)17-4-6/h1-5H,(H2,16,17)
Standard InChI Key: YLIPKWOYAZYHGU-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: 273.64 | Molecular Weight (Monoisotopic): 273.0281 | AlogP: 3.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.25 | CX LogP: 2.65 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.48 |
| 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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