ID: ALA5274977
Chembl Id: CHEMBL5274977
Max Phase: Preclinical
Molecular Formula: C12H8F3N3O2
Molecular Weight: 283.21
Associated Items:
Canonical SMILES: O=C(O)c1ccccc1Nc1nccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C12H8F3N3O2/c13-12(14,15)9-5-6-16-11(18-9)17-8-4-2-1-3-7(8)10(19)20/h1-6H,(H,19,20)(H,16,17,18)
Standard InChI Key: ODQJGPRZYNKNSW-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: 283.21 | Molecular Weight (Monoisotopic): 283.0569 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.48 | CX Basic pKa: 0.16 | CX LogP: 4.39 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.42 |
| 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] |
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