| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206649
Max Phase: Preclinical
Molecular Formula: C20H20F3NO3
Molecular Weight: 379.38
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)C(Cc2ccc(C(F)(F)F)cc2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C20H20F3NO3/c1-13(2)24-18(26)15(12-27-19(24)9-7-17(25)8-10-19)11-14-3-5-16(6-4-14)20(21,22)23/h3-10,13,15H,11-12H2,1-2H3
Standard InChI Key: WZUYDDWRTYYYCT-UHFFFAOYSA-N
Associated Targets(Human)
N-lysine methyltransferase SMYD2 395 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: 379.38 | Molecular Weight (Monoisotopic): 379.1395 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.81 | Np Likeness Score: 0.08 |
References
| 1. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH.. (2022) Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space., 227 [PMID:34656041] [10.1016/j.ejmech.2021.113880] |
Source
Source(1):