ID: ALA5279932
Chembl Id: CHEMBL5279932
Max Phase: Preclinical
Molecular Formula: C12H8F3N7O
Molecular Weight: 323.24
Associated Items:
Canonical SMILES: Oc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C12H8F3N7O/c13-12(14,15)8-5-9(23)18-11(17-8)16-7-4-2-1-3-6(7)10-19-21-22-20-10/h1-5H,(H2,16,17,18,23)(H,19,20,21,22)
Standard InChI Key: CJAGWEUXLWSNEX-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: 323.24 | Molecular Weight (Monoisotopic): 323.0742 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.50 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.22 | CX Basic pKa: ┄ | CX LogP: 3.00 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | 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] |
Source(1):
