ID: ALA5279691
Chembl Id: CHEMBL5279691
Max Phase: Preclinical
Molecular Formula: C13H10F3N7
Molecular Weight: 321.27
Associated Items:
Canonical SMILES: Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
Standard InChI: InChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)
Standard InChI Key: XXKGCSWBGJTTJM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 321.27 | Molecular Weight (Monoisotopic): 321.0950 | AlogP: 2.73 | #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: 1.11 | CX LogP: 2.84 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.12 |
| 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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