ID: ALA5279819
Chembl Id: CHEMBL5279819
Max Phase: Preclinical
Molecular Formula: C38H56Cl2N4O5
Molecular Weight: 646.87
Associated Items:
Canonical SMILES: COC(=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/C38H54N4O5.2ClH/c1-38(2,3)28-8-5-26(6-9-28)33-23-27(7-12-34(33)47-31-13-16-40-25-31)36(43)42-19-14-30(15-20-42)46-35-24-29(41-21-17-39-18-22-41)10-11-32(35)37(44)45-4;;/h7,10-12,23-24,26,28,30-31,39-40H,5-6,8-9,13-22,25H2,1-4H3;2*1H/t26?,28?,31-;;/m0../s1
Standard InChI Key: SBNSFBGWDWWCHL-BQEADATQSA-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: 646.87 | Molecular Weight (Monoisotopic): 646.4094 | AlogP: 5.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.37 | Molecular Species: BASE | HBA: 8 | 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: 5.36 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.36 | Np Likeness Score: -0.62 |
| 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):
