ID: ALA5280542
Chembl Id: CHEMBL5280542
Max Phase: Preclinical
Molecular Formula: C15H9F3N2O2
Molecular Weight: 306.24
Associated Items:
Canonical SMILES: N#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H9F3N2O2/c16-15(17,18)10-5-9(8-19)6-11(7-10)20-13-4-2-1-3-12(13)14(21)22/h1-7,20H,(H,21,22)
Standard InChI Key: BELDIZGSVFMOEH-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: 306.24 | Molecular Weight (Monoisotopic): 306.0616 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.12 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.87 | CX Basic pKa: ┄ | CX LogP: 5.10 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.54 |
| 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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