| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199170
Max Phase: Preclinical
Molecular Formula: C21H17BrN4O
Molecular Weight: 421.30
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2Br)c(C)c1C(=O)Nc1ccc2ccccc2n1
Standard InChI: InChI=1S/C21H17BrN4O/c1-13-20(14(2)26(25-13)18-10-6-4-8-16(18)22)21(27)24-19-12-11-15-7-3-5-9-17(15)23-19/h3-12H,1-2H3,(H,23,24,27)
Standard InChI Key: UOZBAHUMDUOUGE-UHFFFAOYSA-N
Associated Targets(Human)
Protein Wnt-3a 90 Activities
K562 73714 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 421.30 | Molecular Weight (Monoisotopic): 420.0586 | AlogP: 5.05 | #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: 2.37 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.78 |
References
| 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] |
Source
Source(1):