| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278834
Max Phase: Preclinical
Molecular Formula: C14H9BrF3NO2
Molecular Weight: 360.13
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1Nc1ccc(Br)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H9BrF3NO2/c15-11-6-5-8(7-10(11)14(16,17)18)19-12-4-2-1-3-9(12)13(20)21/h1-7,19H,(H,20,21)
Standard InChI Key: LQVWKVZAXXQILP-UHFFFAOYSA-N
Associated Targets(Human)
Taste receptor type 2 member 14 240 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 360.13 | Molecular Weight (Monoisotopic): 358.9769 | AlogP: 4.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -1.19 |
References
| 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
Source(1):