ID: ALA5172560
Chembl Id: CHEMBL5172560
PubChem CID: 727812
Max Phase: Preclinical
Molecular Formula: C14H10F4N2O
Molecular Weight: 298.24
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H10F4N2O/c15-10-3-7-12(8-4-10)20-13(21)19-11-5-1-9(2-6-11)14(16,17)18/h1-8H,(H2,19,20,21)
Standard InChI Key: GLKFDDPHCFYWBS-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: 298.24 | Molecular Weight (Monoisotopic): 298.0729 | AlogP: 4.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.60 |
| 1. Wang C, Hu T, Lu J, Lv Y, Ge S, Hou Y, He H.. (2022) Convenient Diaryl Ureas as Promising Anti-pseudo-allergic Agents., 65 (15.0): [PMID:35876064] [10.1021/acs.jmedchem.2c00846] |
Source(1):
