| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202235
Max Phase: Preclinical
Molecular Formula: C25H19N5O3
Molecular Weight: 437.46
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-n2cc(CC3COC4(C=CC(=O)C=C4)N(c4ccccc4)C3=O)nn2)c1
Standard InChI: InChI=1S/C25H19N5O3/c26-15-18-5-4-8-22(13-18)29-16-20(27-28-29)14-19-17-33-25(11-9-23(31)10-12-25)30(24(19)32)21-6-2-1-3-7-21/h1-13,16,19H,14,17H2
Standard InChI Key: BYYXKRRMENJYRW-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: 437.46 | Molecular Weight (Monoisotopic): 437.1488 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.09 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.84 |
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):