ID: ALA5278414
Chembl Id: CHEMBL5278414
Max Phase: Preclinical
Molecular Formula: C37H54Cl2N4O5
Molecular Weight: 632.85
Associated Items:
Canonical SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
Standard InChI: InChI=1S/C37H52N4O5.2ClH/c1-37(2,3)27-7-4-25(5-8-27)32-22-26(6-11-33(32)46-30-12-15-39-24-30)35(42)41-18-13-29(14-19-41)45-34-23-28(9-10-31(34)36(43)44)40-20-16-38-17-21-40;;/h6,9-11,22-23,25,27,29-30,38-39H,4-5,7-8,12-21,24H2,1-3H3,(H,43,44);2*1H/t25?,27?,30-;;/m0../s1
Standard InChI Key: DOINZUVCJSRIKJ-IDPPSCOXSA-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: 632.85 | Molecular Weight (Monoisotopic): 632.3938 | AlogP: 5.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.37 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.32 | CX Basic pKa: 10.31 | CX LogP: 2.37 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.35 | Np Likeness Score: -0.55 |
| 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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