| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278477
Max Phase: Preclinical
Molecular Formula: C17H12F3NO2
Molecular Weight: 319.28
Associated Items:
Representations
Canonical SMILES: CC#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C17H12F3NO2/c1-2-5-11-8-12(17(18,19)20)10-13(9-11)21-15-7-4-3-6-14(15)16(22)23/h3-4,6-10,21H,1H3,(H,22,23)
Standard InChI Key: YJUZLUKYGDAKEB-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: 319.28 | Molecular Weight (Monoisotopic): 319.0820 | AlogP: 4.52 | #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: 3.87 | CX Basic pKa: | CX LogP: 6.24 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.77 |
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):