ID: ALA5185373
Chembl Id: CHEMBL5185373
PubChem CID: 168279588
Max Phase: Preclinical
Molecular Formula: C16H12FN3O3S
Molecular Weight: 345.36
Associated Items:
Canonical SMILES: O=C(O)c1cc(NC(=O)c2cccs2)n(Cc2ccc(F)cc2)n1
Standard InChI: InChI=1S/C16H12FN3O3S/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)
Standard InChI Key: HYJZVVRXEWXYJG-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: 345.36 | Molecular Weight (Monoisotopic): 345.0583 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.15 | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: -0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.47 |
| 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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