ID: ALA5285591
Chembl Id: CHEMBL5285591
Max Phase: Preclinical
Molecular Formula: C13H9F3N6
Molecular Weight: 306.25
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C13H9F3N6/c14-13(15,16)10-6-3-7-11(18-10)17-9-5-2-1-4-8(9)12-19-21-22-20-12/h1-7H,(H,17,18)(H,19,20,21,22)
Standard InChI Key: KVBNJLMQTYKVEG-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: 306.25 | Molecular Weight (Monoisotopic): 306.0841 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.38 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.22 | CX Basic pKa: 1.66 | CX LogP: 3.33 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.98 |
| 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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