| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206842
Max Phase: Preclinical
Molecular Formula: C29H41N3O3S
Molecular Weight: 511.73
Associated Items:
Representations
Canonical SMILES: COC1CN([C@H]2CC[C@H]([C@@H](C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1
Standard InChI: InChI=1S/C29H41N3O3S/c1-17-13-18(2)30-28(33)24(17)16-31-12-6-7-25-26(29(31)34)20(4)27(36-25)19(3)21-8-10-22(11-9-21)32-14-23(15-32)35-5/h13,19,21-23H,6-12,14-16H2,1-5H3,(H,30,33)/t19-,21-,22-/m1/s1
Standard InChI Key: AGTKUHSJKOLBGH-CEMLEFRQSA-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: 511.73 | Molecular Weight (Monoisotopic): 511.2869 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 7.89 | CX LogP: 4.42 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.60 | Np Likeness Score: -0.55 |
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):