ID: ALA5174802
Chembl Id: CHEMBL5174802
PubChem CID: 168278052
Max Phase: Preclinical
Molecular Formula: C23H22N4O
Molecular Weight: 370.46
Associated Items:
Canonical SMILES: CCc1ccccc1-n1nc(C)c(C(=O)Nc2ccc3ccccc3n2)c1C
Standard InChI: InChI=1S/C23H22N4O/c1-4-17-9-6-8-12-20(17)27-16(3)22(15(2)26-27)23(28)25-21-14-13-18-10-5-7-11-19(18)24-21/h5-14H,4H2,1-3H3,(H,24,25,28)
Standard InChI Key: FVSFVFIMDDDELE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 370.46 | Molecular Weight (Monoisotopic): 370.1794 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.39 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.72 |
| 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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