| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869003
Max Phase: Preclinical
Molecular Formula: C36H51ClN4O3
Molecular Weight: 586.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C4CCCCC4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
Standard InChI: InChI=1S/C36H50N4O3.ClH/c1-36(2,35(42)38-22-19-37-20-23-38)43-33-12-6-11-32(24-33)39-21-7-10-30(26-39)34(41)40(31-17-18-31)25-27-13-15-29(16-14-27)28-8-4-3-5-9-28;/h6,11-16,24,28,30-31,37H,3-5,7-10,17-23,25-26H2,1-2H3;1H/t30-;/m1./s1
Standard InChI Key: DHEJDMFHGYXIPP-VNUFCWELSA-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: Unknown | 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: 586.82 | Molecular Weight (Monoisotopic): 586.3883 | AlogP: 5.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 5.68 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.41 | Np Likeness Score: -1.38 |
References
| 1. Wang Z, Zhang M, Quereda V, Frydman SM, Ming Q, Luca VC, Duckett DR, Ji H.. (2021) Discovery of an Orally Bioavailable Small-Molecule Inhibitor for the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction., 64 (16.0): [PMID:34382808] [10.1021/acs.jmedchem.1c00742] |
Source
Source(1):