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ID: ALA4637350
Max Phase: Preclinical
Molecular Formula: C38H51N5O3
Molecular Weight: 625.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
Standard InChI: InChI=1S/C38H51N5O3/c1-5-43(31-14-20-46-21-15-31)36-23-30(29-12-10-28(11-13-29)25-42-18-16-41(4)17-19-42)22-34(26(36)2)37(44)39-24-35-33-9-7-6-8-32(33)27(3)40-38(35)45/h10-13,22-23,31H,5-9,14-21,24-25H2,1-4H3,(H,39,44)(H,40,45)
Standard InChI Key: KBQYYXDCPRZITN-UHFFFAOYSA-N
Associated Targets(Human)
EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
SUD4 (402 Activities)
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MV4-11 (7307 Activities)
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EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)
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SU-DHL-6 (338 Activities)
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Pfeiffer (261 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 625.86 | Molecular Weight (Monoisotopic): 625.3992 | AlogP: 5.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 8.15 | CX LogP: 4.19 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.34 | Np Likeness Score: -1.00 |
References
| 1. He H, Hu X, Teng F, Liu Z, Zhang Q, Feng Z, Feng Q, Yu L.. (2020) Design and synthesis of (E)-1,2-diphenylethene-based EZH2 inhibitors., 30 (5): [PMID:31959420] [10.1016/j.bmcl.2020.126957] |
| 2. Zeng J, Zhang J, Sun Y, Wang J, Ren C, Banerjee S, Ouyang L, Wang Y.. (2022) Targeting EZH2 for cancer therapy: From current progress to novel strategies., 238 [PMID:35569264] [10.1016/j.ejmech.2022.114419] |
| 3. 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] |
| 4. Talukdar A, Mukherjee A, Bhattacharya D.. (2022) Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues., 65 (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208] |
Source
Source(1):