| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178972
Max Phase: Preclinical
Molecular Formula: C24H31FN4O2
Molecular Weight: 426.54
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC[C@H]2[C@@H]1CCN2[C@H]1CCC[C@@H](NC(=O)c2cc3c(F)ccc(C)c3[nH]2)C1
Standard InChI: InChI=1S/C24H31FN4O2/c1-14-6-7-19(25)18-13-20(27-23(14)18)24(31)26-16-4-3-5-17(12-16)29-11-9-21-22(29)8-10-28(21)15(2)30/h6-7,13,16-17,21-22,27H,3-5,8-12H2,1-2H3,(H,26,31)/t16-,17+,21+,22+/m1/s1
Standard InChI Key: HYRNTLIUNYBKBX-CTOYSFNJSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETD2 119 Activities
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 |
|---|
Properties
| Molecular Weight: 426.54 | Molecular Weight (Monoisotopic): 426.2431 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.19 | CX LogP: 1.91 | CX LogD: -0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.79 | Np Likeness Score: -0.56 |
References
| 1. Alford JS, Lampe JW, Brach D, Chesworth R, Cosmopoulos K, Duncan KW, Eckley ST, Kutok JL, Raimondi A, Riera TV, Shook B, Tang C, Totman J, Farrow NA.. (2022) Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies., 13 (7.0): [PMID:35859865] [10.1021/acsmedchemlett.2c00167] |
Source
Source(1):