ID: ALA5273334
Chembl Id: CHEMBL5273334
Max Phase: Preclinical
Molecular Formula: C37H53Cl2N5O3
Molecular Weight: 613.85
Associated Items:
Canonical SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(C#N)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
Standard InChI: InChI=1S/C37H51N5O3.2ClH/c1-37(2,3)29-7-4-27(5-8-29)34-22-28(6-9-35(34)45-32-10-13-40-25-32)36(43)42-16-11-31(12-17-42)44-33-21-26(24-38)20-30(23-33)41-18-14-39-15-19-41;;/h6,9,20-23,27,29,31-32,39-40H,4-5,7-8,10-19,25H2,1-3H3;2*1H/t27?,29?,32-;;/m0../s1
Standard InChI Key: FPHUVWXFTZJVHH-CNHNBJTMSA-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: 613.85 | Molecular Weight (Monoisotopic): 613.3992 | AlogP: 5.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.86 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.31 | CX LogP: 5.21 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.41 | Np Likeness Score: -0.75 |
| 1. Li Z, Zhang M, Teuscher KB, Ji H.. (2021) Discovery of 1-Benzoyl 4-Phenoxypiperidines as Small-Molecule Inhibitors of the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction., 64 (15.0): [PMID:34270257] [10.1021/acs.jmedchem.1c00596] |
Source(1):
