| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206271
Max Phase: Preclinical
Molecular Formula: C24H31FN4O2
Molecular Weight: 426.54
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC[C@H]2CN([C@H]3CCC[C@@H](NC(=O)c4cc5c(F)ccc(C)c5[nH]4)C3)C[C@H]21
Standard InChI: InChI=1S/C24H31FN4O2/c1-14-6-7-20(25)19-11-21(27-23(14)19)24(31)26-17-4-3-5-18(10-17)28-12-16-8-9-29(15(2)30)22(16)13-28/h6-7,11,16-18,22,27H,3-5,8-10,12-13H2,1-2H3,(H,26,31)/t16-,17+,18-,22+/m0/s1
Standard InChI Key: BMQZZTFEYYPYNC-RQXXJAGISA-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: 3.21 | #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: 10.21 | CX LogP: 1.97 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.79 | Np Likeness Score: -0.75 |
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):