ID: ALA5282107
Chembl Id: CHEMBL5282107
Max Phase: Preclinical
Molecular Formula: C36H54Cl2N4O3
Molecular Weight: 588.84
Associated Items:
Canonical SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
Standard InChI: InChI=1S/C36H52N4O3.2ClH/c1-36(2,3)28-10-7-26(8-11-28)33-23-27(9-12-34(33)43-32-13-16-38-25-32)35(41)40-19-14-30(15-20-40)42-31-6-4-5-29(24-31)39-21-17-37-18-22-39;;/h4-6,9,12,23-24,26,28,30,32,37-38H,7-8,10-11,13-22,25H2,1-3H3;2*1H/t26?,28?,32-;;/m0../s1
Standard InChI Key: GLJGKAWQDIIYEL-ODAIFMRVSA-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: 588.84 | Molecular Weight (Monoisotopic): 588.4039 | AlogP: 5.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.07 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.31 | CX LogP: 5.36 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.42 | Np Likeness Score: -0.69 |
| 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):
