ID: ALA3950317
Chembl Id: CHEMBL3950317
Cas Number: 27696-34-0
PubChem CID: 214105
Max Phase: Preclinical
Molecular Formula: C15H12F3NO2
Molecular Weight: 295.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C15H12F3NO2/c1-19(13-8-3-2-7-12(13)14(20)21)11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,20,21)
Standard InChI Key: BLODVPQNWORVJM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 295.26 | Molecular Weight (Monoisotopic): 295.0820 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: ┄ | CX LogP: 4.17 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.21 |
| 1. Monteillier A, Loucif A, Omoto K, Stevens EB, Lainez S, Saintot PP, Cao L, Pryde DC.. (2016) Investigation of the structure activity relationship of flufenamic acid derivatives at the human TRESK channel K2P18.1., 26 (20): [PMID:27641472] [10.1016/j.bmcl.2016.09.020] |
| 2. 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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