| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280061
Max Phase: Preclinical
Molecular Formula: C39H49F7N4O7
Molecular Weight: 590.78
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CC4(CCNCC4)C3)c2)CC1
Standard InChI: InChI=1S/C35H47FN4O3.2C2HF3O2/c36-27-19-28(40-23-35(24-40)11-14-37-15-12-35)21-31(20-27)42-29-9-16-39(17-10-29)34(41)26-6-7-33(43-30-8-13-38-22-30)32(18-26)25-4-2-1-3-5-25;2*3-2(4,5)1(6)7/h6-7,18-21,25,29-30,37-38H,1-5,8-17,22-24H2;2*(H,6,7)/t30-;;/m0../s1
Standard InChI Key: APDVKNMMTJGBEC-ARIINYJRSA-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: 590.78 | Molecular Weight (Monoisotopic): 590.3632 | AlogP: 5.49 | #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: 10.61 | CX LogP: 4.44 | CX LogD: -1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.45 | Np Likeness Score: -0.59 |
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):