| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169569
Max Phase: Preclinical
Molecular Formula: C22H29FN4O2
Molecular Weight: 400.50
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
Standard InChI: InChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17-/m1/s1
Standard InChI Key: PGNLXEBQMQHFNK-IAGOWNOFSA-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: 400.50 | Molecular Weight (Monoisotopic): 400.2275 | AlogP: 2.82 | #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: | CX Basic pKa: 7.76 | CX LogP: 1.84 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: -1.27 |
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):