| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198917
Max Phase: Preclinical
Molecular Formula: C18H18Cl2N2O3
Molecular Weight: 381.26
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(CCNc2ccc(Cl)c(Cl)c2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C18H18Cl2N2O3/c1-22-17(24)12(11-25-18(22)7-4-14(23)5-8-18)6-9-21-13-2-3-15(19)16(20)10-13/h2-5,7-8,10,12,21H,6,9,11H2,1H3
Standard InChI Key: VUZZRWGCWOLCQH-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: 381.26 | Molecular Weight (Monoisotopic): 380.0694 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.28 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.26 |
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):