| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4544978
Max Phase: Preclinical
Molecular Formula: C32H41N7O2
Molecular Weight: 555.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
Standard InChI: InChI=1S/C32H41N7O2/c1-7-23-14-22(6)36-32(41)27(23)18-34-31(40)26-15-25(16-29-28(26)19-35-39(29)21(4)5)24-8-9-30(33-17-24)38-12-10-37(11-13-38)20(2)3/h8-9,14-17,19-21H,7,10-13,18H2,1-6H3,(H,34,40)(H,36,41)
Standard InChI Key: SYBIETZSDORFFL-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase EZH1 112 Activities
Histone-lysine N-methyltransferase EZH2 2012 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 555.73 | Molecular Weight (Monoisotopic): 555.3322 | AlogP: 4.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 8.06 | CX LogP: 3.56 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -1.67 |
References
| 1. Yang X, Li F, Konze KD, Meslamani J, Ma A, Brown PJ, Zhou MM, Arrowsmith CH, Kaniskan HÜ, Vedadi M, Jin J.. (2016) Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors., 59 (16): [PMID:27468126] [10.1021/acs.jmedchem.6b00855] |
Source
Source(1):