| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205802
Max Phase: Preclinical
Molecular Formula: C25H30ClN3O3
Molecular Weight: 455.99
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc(O[C@H]3CC[C@H](N)CC3)c1C/C=C\CC2
Standard InChI: InChI=1S/C25H30ClN3O3/c1-15-11-16-5-3-2-4-6-20-21(24(30)28-14-22(16)25(31)29-15)12-17(26)13-23(20)32-19-9-7-18(27)8-10-19/h2,4,11-13,18-19H,3,5-10,14,27H2,1H3,(H,28,30)(H,29,31)/b4-2-/t18-,19-
Standard InChI Key: UGABIBYFHYMJLY-QBLYMPTFSA-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: 455.99 | Molecular Weight (Monoisotopic): 455.1976 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.21 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 10.42 | CX LogP: 2.73 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: 0.21 |
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):