| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189290
Max Phase: Preclinical
Molecular Formula: C22H22F2N4O2
Molecular Weight: 412.44
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1
Standard InChI: InChI=1S/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)
Standard InChI Key: DTKJRMMWEXPPEW-UHFFFAOYSA-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: 412.44 | Molecular Weight (Monoisotopic): 412.1711 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 0.86 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.88 |
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):