| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088515
Max Phase: Preclinical
Molecular Formula: C23H31FN4O2
Molecular Weight: 414.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)[C@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1
Standard InChI: InChI=1S/C23H31FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-16-5-4-6-17(11-16)28-10-9-18(13-28)27(3)15(2)29/h7-8,12,16-18,26H,4-6,9-11,13H2,1-3H3,(H,25,30)/t16-,17+,18+/m1/s1
Standard InChI Key: XHVWORJNXNUHPG-SQNIBIBYSA-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: Unknown | 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: 414.53 | Molecular Weight (Monoisotopic): 414.2431 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| 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: 9.12 | CX LogP: 1.96 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.81 | Np Likeness Score: -1.28 |
References
| 1. Lampe JW, Alford JS, Boriak-Sjodin PA, Brach D, Cosmopoulos K, Duncan KW, Eckley ST, Foley MA, Harvey DM, Motwani V, Munchhof MJ, Raimondi A, Riera TV, Tang C, Thomenius MJ, Totman J, Farrow NA.. (2021) Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies., 12 (10.0): [PMID:34671445] [10.1021/acsmedchemlett.1c00272] |
Source
Source(1):