ID: ALA5205399
Chembl Id: CHEMBL5205399
PubChem CID: 168297810
Max Phase: Preclinical
Molecular Formula: C21H16BrFN4O
Molecular Weight: 439.29
Associated Items:
Canonical SMILES: Cc1nn(-c2c(F)cccc2Br)c(C)c1C(=O)Nc1ccc2ccccc2n1
Standard InChI: InChI=1S/C21H16BrFN4O/c1-12-19(13(2)27(26-12)20-15(22)7-5-8-16(20)23)21(28)25-18-11-10-14-6-3-4-9-17(14)24-18/h3-11H,1-2H3,(H,24,25,28)
Standard InChI Key: QJKFSDIYMRLZEP-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: 439.29 | Molecular Weight (Monoisotopic): 438.0492 | AlogP: 5.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.32 | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.86 |
| 1. Ai Y, Sakamuru S, Imler G, Xia M, Xue F.. (2022) Improving the solubility and antileukemia activity of Wnt/β-catenin signaling inhibitors by disrupting molecular planarity., 69 [PMID:35777269] [10.1016/j.bmc.2022.116890] |
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