| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194340
Max Phase: Preclinical
Molecular Formula: C26H27NO5S
Molecular Weight: 465.57
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)C(Cc2ccccc2CS(=O)(=O)c2ccccc2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C26H27NO5S/c1-19(2)27-25(29)22(17-32-26(27)14-12-23(28)13-15-26)16-20-8-6-7-9-21(20)18-33(30,31)24-10-4-3-5-11-24/h3-15,19,22H,16-18H2,1-2H3
Standard InChI Key: GGHIHMFABRTXKB-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: 465.57 | Molecular Weight (Monoisotopic): 465.1610 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -0.21 |
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):