| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853982
Max Phase: Preclinical
Molecular Formula: C34H47ClN6O4
Molecular Weight: 602.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOCCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
Standard InChI: InChI=1S/C34H46N6O4.ClH/c1-4-43-20-19-40(24-26-10-12-27(13-11-26)29-22-36-37-23-29)32(41)28-7-6-16-39(25-28)30-8-5-9-31(21-30)44-34(2,3)33(42)38-17-14-35-15-18-38;/h5,8-13,21-23,28,35H,4,6-7,14-20,24-25H2,1-3H3,(H,36,37);1H/t28-;/m1./s1
Standard InChI Key: XEIMRLABNCQKLC-LNLSOMNWSA-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: 602.78 | Molecular Weight (Monoisotopic): 602.3581 | AlogP: 3.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 103.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.36 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: -1.66 |
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):