ID: ALA3697398
Chembl Id: CHEMBL3697398
PubChem CID: 70872412
Max Phase: Preclinical
Molecular Formula: C33H42N4O3
Molecular Weight: 542.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1
Standard InChI: InChI=1S/C33H42N4O3/c1-22-17-23(2)35-33(39)30(22)20-34-32(38)29-18-27(19-31(24(29)3)36(4)28-7-5-6-8-28)26-11-9-25(10-12-26)21-37-13-15-40-16-14-37/h9-12,17-19,28H,5-8,13-16,20-21H2,1-4H3,(H,34,38)(H,35,39)
Standard InChI Key: XMEUHPWGPJFKLD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 542.72 | Molecular Weight (Monoisotopic): 542.3257 | AlogP: 5.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.19 | CX LogP: 4.49 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.41 | Np Likeness Score: -1.36 |
| 1. (2015) Aryl- or heteroaryl-substituted benzene compounds, |
| 2. Kuntz KW, Campbell JE, Keilhack H, Pollock RM, Knutson SK, Porter-Scott M, Richon VM, Sneeringer CJ, Wigle TJ, Allain CJ, Majer CR, Moyer MP, Copeland RA, Chesworth R.. (2016) The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of Tazemetostat., 59 (4): [PMID:26769278] [10.1021/acs.jmedchem.5b01501] |
| 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] |
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