ID: ALA5272391
Chembl Id: CHEMBL5272391
Max Phase: Preclinical
Molecular Formula: C37H53Cl2F3N4O3
Molecular Weight: 656.83
Associated Items:
Canonical SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(C(F)(F)F)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
Standard InChI: InChI=1S/C37H51F3N4O3.2ClH/c1-36(2,3)27-7-4-25(5-8-27)33-20-26(6-9-34(33)47-31-10-13-42-24-31)35(45)44-16-11-30(12-17-44)46-32-22-28(37(38,39)40)21-29(23-32)43-18-14-41-15-19-43;;/h6,9,20-23,25,27,30-31,41-42H,4-5,7-8,10-19,24H2,1-3H3;2*1H/t25?,27?,31-;;/m0../s1
Standard InChI Key: AWFVCGRDEVXLKO-WTKKUULGSA-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: 656.83 | Molecular Weight (Monoisotopic): 656.3913 | AlogP: 6.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.07 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.31 | CX LogP: 6.23 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.34 | Np Likeness Score: -0.72 |
| 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):
