ID: ALA5197208
Chembl Id: CHEMBL5197208
PubChem CID: 168288491
Max Phase: Preclinical
Molecular Formula: C24H24N4O
Molecular Weight: 384.48
Associated Items:
Canonical SMILES: Cc1nn(-c2ccccc2C(C)C)c(C)c1C(=O)Nc1ccc2ccccc2n1
Standard InChI: InChI=1S/C24H24N4O/c1-15(2)19-10-6-8-12-21(19)28-17(4)23(16(3)27-28)24(29)26-22-14-13-18-9-5-7-11-20(18)25-22/h5-15H,1-4H3,(H,25,26,29)
Standard InChI Key: KIOJRFVRPOFEOI-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: 384.48 | Molecular Weight (Monoisotopic): 384.1950 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| 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: 2.39 | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.57 |
| 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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