| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869538
Max Phase: Preclinical
Molecular Formula: C34H49ClN4O3
Molecular Weight: 560.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
Standard InChI: InChI=1S/C34H48N4O3.ClH/c1-33(2,3)27-13-11-25(12-14-27)23-38(28-15-16-28)31(39)26-8-7-19-37(24-26)29-9-6-10-30(22-29)41-34(4,5)32(40)36-20-17-35-18-21-36;/h6,9-14,22,26,28,35H,7-8,15-21,23-24H2,1-5H3;1H/t26-;/m1./s1
Standard InChI Key: XJEIAZSXTUKYAA-UFTMZEDQSA-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: 560.78 | Molecular Weight (Monoisotopic): 560.3726 | AlogP: 4.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 5.11 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.49 | Np Likeness Score: -1.59 |
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):