| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266856
Max Phase: Preclinical
Molecular Formula: C32H43Cl2FN4O4
Molecular Weight: 564.70
Associated Items:
Representations
Canonical SMILES: Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3=O)c2)CC1
Standard InChI: InChI=1S/C32H41FN4O4.2ClH/c33-24-17-25(37-15-12-35-21-31(37)38)19-28(18-24)40-26-9-13-36(14-10-26)32(39)23-6-7-30(41-27-8-11-34-20-27)29(16-23)22-4-2-1-3-5-22;;/h6-7,16-19,22,26-27,34-35H,1-5,8-15,20-21H2;2*1H/t27-;;/m0../s1
Standard InChI Key: CIDAXZZBCMGIGT-LPCSYZHESA-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: 564.70 | Molecular Weight (Monoisotopic): 564.3112 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.14 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.29 | CX LogP: 3.05 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.52 | Np Likeness Score: -0.77 |
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):