| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864467
Max Phase: Preclinical
Molecular Formula: C34H45ClN6O3
Molecular Weight: 584.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCNCC5)c4)C3)C3CC3)cc2)cn1
Standard InChI: InChI=1S/C34H44N6O3.ClH/c1-34(2,33(42)38-18-15-35-16-19-38)43-31-8-4-7-30(20-31)39-17-5-6-27(24-39)32(41)40(29-13-14-29)22-25-9-11-26(12-10-25)28-21-36-37(3)23-28;/h4,7-12,20-21,23,27,29,35H,5-6,13-19,22,24H2,1-3H3;1H/t27-;/m1./s1
Standard InChI Key: PZQFZPICVVMZJX-HZPIKELBSA-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: 584.77 | Molecular Weight (Monoisotopic): 584.3475 | AlogP: 4.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.64 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.41 | Np Likeness Score: -1.82 |
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):