ID: ALA5280688
Chembl Id: CHEMBL5280688
Max Phase: Preclinical
Molecular Formula: C12H7ClF3N7
Molecular Weight: 341.68
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(Cl)nc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C12H7ClF3N7/c13-9-5-8(12(14,15)16)18-11(19-9)17-7-4-2-1-3-6(7)10-20-22-23-21-10/h1-5H,(H,17,18,19)(H,20,21,22,23)
Standard InChI Key: LFEARGPLKRBMRW-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: 341.68 | Molecular Weight (Monoisotopic): 341.0404 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.27 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.22 | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -2.06 |
| 1. Waterloo L, Hübner H, Fierro F, Pfeiffer T, Brox R, Löber S, Weikert D, Niv MY, Gmeiner P.. (2023) Discovery of 2-Aminopyrimidines as Potent Agonists for the Bitter Taste Receptor TAS2R14., 66 (5): [PMID:36847646] [10.1021/acs.jmedchem.2c01997] |
Source(1):
