| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3900506
Max Phase: Preclinical
Molecular Formula: C32H40N6O3
Molecular Weight: 556.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)cc3c2C(C)CN3C2CCOCC2)c(=O)[nH]1
Standard InChI: InChI=1S/C32H40N6O3/c1-20-14-22(3)36-32(40)27(20)18-35-31(39)26-15-24(23-4-5-29(34-17-23)37-10-8-33-9-11-37)16-28-30(26)21(2)19-38(28)25-6-12-41-13-7-25/h4-5,14-17,21,25,33H,6-13,18-19H2,1-3H3,(H,35,39)(H,36,40)
Standard InChI Key: IGEIYKAMTWPMSB-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: Small molecule | 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: 556.71 | Molecular Weight (Monoisotopic): 556.3162 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.59 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 8.79 | CX LogP: 2.21 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.43 | Np Likeness Score: -1.19 |
References
| 1. Ansari A, Satalkar S, Patil V, Shete AS, Kaur S, Gupta A, Singh S, Raja M, Severance DL, Bernales S, Chakravarty S, Hung DT, Pham SM, Herrera FJ, Rai R.. (2017) Novel 3-methylindoline inhibitors of EZH2: Design, synthesis and SAR., 27 (2): [PMID:27923618] [10.1016/j.bmcl.2016.11.080] |
| 2. Ansari A, Satalkar S, Patil V, Shete AS, Kaur S, Gupta A, Singh S, Raja M, Severance DL, Bernales S, Chakravarty S, Hung DT, Pham SM, Herrera FJ, Rai R.. (2017) Novel 3-methylindoline inhibitors of EZH2: Design, synthesis and SAR., 27 (2): [PMID:27923618] [10.1016/j.bmcl.2016.11.080] |
| 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] |
Source
Source(1):