ID: ALA5275180
Chembl Id: CHEMBL5275180
Max Phase: Preclinical
Molecular Formula: C15H9F6N5
Molecular Weight: 373.26
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(Nc2ccccc2-c2nnn[nH]2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H9F6N5/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-12-4-2-1-3-11(12)13-23-25-26-24-13/h1-7,22H,(H,23,24,25,26)
Standard InChI Key: NATAYMPNRLKDFX-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: 373.26 | Molecular Weight (Monoisotopic): 373.0762 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.49 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.23 | CX Basic pKa: ┄ | CX LogP: 4.45 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.58 |
| 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):
