| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858087
Max Phase: Preclinical
Molecular Formula: C35H44ClN5O3
Molecular Weight: 581.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccncc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
Standard InChI: InChI=1S/C35H43N5O3.ClH/c1-35(2,34(42)38-21-18-37-19-22-38)43-32-7-3-6-31(23-32)39-20-4-5-29(25-39)33(41)40(30-12-13-30)24-26-8-10-27(11-9-26)28-14-16-36-17-15-28;/h3,6-11,14-17,23,29-30,37H,4-5,12-13,18-22,24-25H2,1-2H3;1H/t29-;/m1./s1
Standard InChI Key: JIBASMNNZGWUOQ-XXIQNXCHSA-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: 581.76 | Molecular Weight (Monoisotopic): 581.3366 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 4.00 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.39 | Np Likeness Score: -1.49 |
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):