| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876911
Max Phase: Preclinical
Molecular Formula: C33H43ClN6O3
Molecular Weight: 570.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
Standard InChI: InChI=1S/C33H42N6O3.ClH/c1-33(2,32(41)37-19-16-34-17-20-37)42-29-7-3-6-28(21-29)38-18-4-5-26(23-38)31(40)39(27-12-13-27)22-24-8-10-25(11-9-24)30-14-15-35-36-30;/h3,6-11,14-15,21,26-27,34H,4-5,12-13,16-20,22-23H2,1-2H3,(H,35,36);1H/t26-;/m1./s1
Standard InChI Key: XCATUHMHSYZEIY-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: 570.74 | Molecular Weight (Monoisotopic): 570.3318 | AlogP: 4.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 7.82 | CX LogP: 3.44 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.40 | Np Likeness Score: -1.78 |
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):