| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205079
Max Phase: Preclinical
Molecular Formula: C32H38N6O3
Molecular Weight: 554.70
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(N3CCN(C)CC3)nc2)c2ccc(C(=O)NCc3c(OC(C)C)cc(C)[nH]c3=O)c(C)c2n1
Standard InChI: InChI=1S/C32H38N6O3/c1-19(2)41-28-16-21(4)36-32(40)27(28)18-34-31(39)24-8-9-25-26(15-20(3)35-30(25)22(24)5)23-7-10-29(33-17-23)38-13-11-37(6)12-14-38/h7-10,15-17,19H,11-14,18H2,1-6H3,(H,34,39)(H,36,40)
Standard InChI Key: KCKVJJBMDCADSJ-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: 554.70 | Molecular Weight (Monoisotopic): 554.3005 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 7.52 | CX LogP: 3.17 | CX LogD: 2.81 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.35 | Np Likeness Score: -1.41 |
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):