ID: ALA5170252
Chembl Id: CHEMBL5170252
PubChem CID: 168269244
Max Phase: Preclinical
Molecular Formula: C14H9BrClF3N2O
Molecular Weight: 393.59
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Br)cc1)Nc1ccc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C14H9BrClF3N2O/c15-9-2-4-10(5-3-9)20-13(22)21-12-6-1-8(7-11(12)16)14(17,18)19/h1-7H,(H2,20,21,22)
Standard InChI Key: YQWPEVSTBTZYGR-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: 393.59 | Molecular Weight (Monoisotopic): 391.9539 | AlogP: 5.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.84 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -2.14 |
| 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] |
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