| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208744
Max Phase: Preclinical
Molecular Formula: C37H45FN4O4
Molecular Weight: 628.79
Associated Items:
Representations
Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c32)c1C)C1CCOCC1
Standard InChI: InChI=1S/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)
Standard InChI Key: FUYGRYVZMCQDEP-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase EZH2 2012 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 628.79 | Molecular Weight (Monoisotopic): 628.3425 | AlogP: 5.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 7.19 | CX LogP: 4.48 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.33 | Np Likeness Score: -0.79 |
References
| 1. Xia J, Li J, Tian L, Ren X, Liu C, Liang C.. (2022) Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects., 65 (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047] |
Source
Source(1):