| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190577
Max Phase: Preclinical
Molecular Formula: C25H24N2O4
Molecular Weight: 416.48
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(CCNc2ccc(C(=O)c3ccccc3)cc2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C25H24N2O4/c1-27-24(30)20(17-31-25(27)14-11-22(28)12-15-25)13-16-26-21-9-7-19(8-10-21)23(29)18-5-3-2-4-6-18/h2-12,14-15,20,26H,13,16-17H2,1H3
Standard InChI Key: VZPNZLLTOMDMNC-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: 416.48 | Molecular Weight (Monoisotopic): 416.1736 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.81 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -0.02 |
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):