| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182950
Max Phase: Preclinical
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(CCNc2cnc3ccccc3c2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C21H21N3O3/c1-24-20(26)16(14-27-21(24)9-6-18(25)7-10-21)8-11-22-17-12-15-4-2-3-5-19(15)23-13-17/h2-7,9-10,12-13,16,22H,8,11,14H2,1H3
Standard InChI Key: OGWICWQGZKEHHY-UHFFFAOYSA-N
Associated Targets(Human)
SMYD2 Tchem 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: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.53 | 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: 4.74 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -0.30 |
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):