ID: ALA5200990
Chembl Id: CHEMBL5200990
PubChem CID: 168290222
Max Phase: Preclinical
Molecular Formula: C22H20N4O
Molecular Weight: 356.43
Associated Items:
Canonical SMILES: Cc1ccccc1-n1nc(C)c(C(=O)Nc2ccc3ccccc3n2)c1C
Standard InChI: InChI=1S/C22H20N4O/c1-14-8-4-7-11-19(14)26-16(3)21(15(2)25-26)22(27)24-20-13-12-17-9-5-6-10-18(17)23-20/h4-13H,1-3H3,(H,23,24,27)
Standard InChI Key: VKYMIZSTCGMVHJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 356.43 | Molecular Weight (Monoisotopic): 356.1637 | AlogP: 4.60 | #Rotatable Bonds: 3 |
| 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: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | 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] |
Source(1):
