ID: ALA5280454
Chembl Id: CHEMBL5280454
Max Phase: Preclinical
Molecular Formula: C14H8F3N7
Molecular Weight: 331.26
Associated Items:
Canonical SMILES: C#Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C14H8F3N7/c1-2-8-7-11(14(15,16)17)20-13(18-8)19-10-6-4-3-5-9(10)12-21-23-24-22-12/h1,3-7H,(H,18,19,20)(H,21,22,23,24)
Standard InChI Key: QOGAFGFOVSLLDS-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: 331.26 | Molecular Weight (Monoisotopic): 331.0793 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.27 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.22 | CX Basic pKa: 0.06 | CX LogP: 3.25 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.92 |
| 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):
