ID: ALA5205395
Chembl Id: CHEMBL5205395
PubChem CID: 168297807
Max Phase: Preclinical
Molecular Formula: C17H13FN4O3
Molecular Weight: 340.31
Associated Items:
Canonical SMILES: O=C(Nc1cc(C(=O)O)nn1Cc1ccc(F)cc1)c1ccncc1
Standard InChI: InChI=1S/C17H13FN4O3/c18-13-3-1-11(2-4-13)10-22-15(9-14(21-22)17(24)25)20-16(23)12-5-7-19-8-6-12/h1-9H,10H2,(H,20,23)(H,24,25)
Standard InChI Key: ICRKFSSNLUFYJB-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: 340.31 | Molecular Weight (Monoisotopic): 340.0972 | AlogP: 2.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.20 | CX Basic pKa: 2.20 | CX LogP: 1.98 | CX LogD: -1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.96 |
| 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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