| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5185991
Max Phase: Preclinical
Molecular Formula: C28H36BrN3O4
Molecular Weight: 558.52
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)([C@H]2CC[C@H](N(C)C)CC2)O4)c(=O)[nH]1
Standard InChI: InChI=1S/C28H36BrN3O4/c1-15-13-16(2)30-26(33)21(15)14-32-12-11-20-22(27(32)34)17(3)24-25(23(20)29)36-28(4,35-24)18-7-9-19(10-8-18)31(5)6/h13,18-19H,7-12,14H2,1-6H3,(H,30,33)/t18-,19-,28?
Standard InChI Key: BCXFQOXVZKGYFG-LVGPLGPFSA-N
Associated Targets(Human)
EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
Pfeiffer (261 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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KARPAS-422 (454 Activities)
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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 |
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Properties
| Molecular Weight: 558.52 | Molecular Weight (Monoisotopic): 557.1889 | AlogP: 4.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.87 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 10.20 | CX LogP: 3.95 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.58 | Np Likeness Score: -0.08 |
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):