| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860362
Max Phase: Preclinical
Molecular Formula: C34H43ClN4O3S
Molecular Weight: 586.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
Standard InChI: InChI=1S/C34H42N4O3S.ClH/c1-34(2,33(40)36-18-15-35-16-19-36)41-31-7-3-6-30(21-31)37-17-4-5-27(23-37)32(39)38(29-12-13-29)22-25-8-10-26(11-9-25)28-14-20-42-24-28;/h3,6-11,14,20-21,24,27,29,35H,4-5,12-13,15-19,22-23H2,1-2H3;1H/t27-;/m1./s1
Standard InChI Key: RPVKNBRFRTVRGO-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: 586.80 | Molecular Weight (Monoisotopic): 586.2978 | AlogP: 5.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 4.99 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -1.84 |
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):