| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266635
Max Phase: Preclinical
Molecular Formula: C39H59Cl2N5O4
Molecular Weight: 659.92
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
Standard InChI: InChI=1S/C39H57N5O4.2ClH/c1-39(2,3)29-9-6-27(7-10-29)34-24-28(8-13-35(34)48-32-14-17-41-26-32)37(45)44-20-15-31(16-21-44)47-36-25-30(43-22-18-40-19-23-43)11-12-33(36)38(46)42(4)5;;/h8,11-13,24-25,27,29,31-32,40-41H,6-7,9-10,14-23,26H2,1-5H3;2*1H/t27?,29?,32-;;/m0../s1
Standard InChI Key: YAXOXQGGSPBVAD-CNHNBJTMSA-N
Associated Targets(Human)
beta-catenin-B-cell lymphoma 9 protein complex 525 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 659.92 | Molecular Weight (Monoisotopic): 659.4411 | AlogP: 5.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.38 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.31 | CX LogP: 4.65 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.39 | Np Likeness Score: -0.83 |
References
| 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
Source(1):