| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191667
Max Phase: Preclinical
Molecular Formula: C19H20BrNO3
Molecular Weight: 390.28
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)C(Cc2cccc(Br)c2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C19H20BrNO3/c1-13(2)21-18(23)15(10-14-4-3-5-16(20)11-14)12-24-19(21)8-6-17(22)7-9-19/h3-9,11,13,15H,10,12H2,1-2H3
Standard InChI Key: QTLWRTBWHLGBLL-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: 390.28 | Molecular Weight (Monoisotopic): 389.0627 | AlogP: 3.27 | #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: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 0.24 |
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):