| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207034
Max Phase: Preclinical
Molecular Formula: C22H22N2O3S
Molecular Weight: 394.50
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(CCNc2ccc(-c3cccs3)cc2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C22H22N2O3S/c1-24-21(26)17(15-27-22(24)11-8-19(25)9-12-22)10-13-23-18-6-4-16(5-7-18)20-3-2-14-28-20/h2-9,11-12,14,17,23H,10,13,15H2,1H3
Standard InChI Key: BBTSHMQXMKZZES-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: 394.50 | Molecular Weight (Monoisotopic): 394.1351 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.39 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -0.42 |
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):