ID: ALA5285718
Chembl Id: CHEMBL5285718
Max Phase: Preclinical
Molecular Formula: C36H52Cl2FN5O4
Molecular Weight: 635.82
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
Standard InChI: InChI=1S/C36H50FN5O4.2ClH/c1-36(2,3)35(44)42-14-7-25(8-15-42)32-20-26(4-5-33(32)46-30-6-11-39-24-30)34(43)41-16-9-29(10-17-41)45-31-22-27(37)21-28(23-31)40-18-12-38-13-19-40;;/h4-5,20-23,25,29-30,38-39H,6-19,24H2,1-3H3;2*1H/t30-;;/m0../s1
Standard InChI Key: RWLNJGLDTGWIJN-ARIINYJRSA-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: 635.82 | Molecular Weight (Monoisotopic): 635.3847 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.38 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.29 | CX LogP: 3.58 | CX LogD: -0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.47 | Np Likeness Score: -0.91 |
| 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] |
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