ID: ALA5198636
Chembl Id: CHEMBL5198636
Cas Number: 6341-55-5
PubChem CID: 240500
Max Phase: Preclinical
Molecular Formula: C13H10Br2N2O
Molecular Weight: 370.04
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C13H10Br2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
Standard InChI Key: GQDAITKFYYUAJN-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: 370.04 | Molecular Weight (Monoisotopic): 367.9160 | AlogP: 4.86 | #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: 11.50 | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.11 |
| 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):
