ID: ALA5277281
Chembl Id: CHEMBL5277281
Max Phase: Preclinical
Molecular Formula: C13H7F3N8
Molecular Weight: 332.25
Associated Items:
Canonical SMILES: N#Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C13H7F3N8/c14-13(15,16)10-5-7(6-17)18-12(20-10)19-9-4-2-1-3-8(9)11-21-23-24-22-11/h1-5H,(H,18,19,20)(H,21,22,23,24)
Standard InChI Key: RMBLOXIBSMNOQD-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: 332.25 | Molecular Weight (Monoisotopic): 332.0746 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.06 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.22 | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -2.08 |
| 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):
