ID: ALA5178378
Chembl Id: CHEMBL5178378
PubChem CID: 168276657
Max Phase: Preclinical
Molecular Formula: C18H14FN3O3
Molecular Weight: 339.33
Associated Items:
Canonical SMILES: O=C(Nc1cc(C(=O)O)nn1Cc1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C18H14FN3O3/c19-14-8-6-12(7-9-14)11-22-16(10-15(21-22)18(24)25)20-17(23)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,23)(H,24,25)
Standard InChI Key: NFKKBKHEIKVUHK-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: 339.33 | Molecular Weight (Monoisotopic): 339.1019 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.15 | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 0.04 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.84 |
| 1. Wang YH, Zhou MZ, Ye T, Wang PP, Lu R, Wang YL, Liu CX, Xiao W, Li JY, Meng ZB, Xu LL, Hu QH, Jiang C.. (2022) Discovery of a Series of 5-Amide-1H-pyrazole-3-carboxyl Derivatives as Potent P2Y14R Antagonists with Anti-Inflammatory Characters., 65 (23.0): [PMID:36394994] [10.1021/acs.jmedchem.2c01632] |
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