| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199015
Max Phase: Preclinical
Molecular Formula: C24H31N3O4
Molecular Weight: 425.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCCCC2)c(NCCC2COC3(C=CC(=O)C=C3)N(C)C2=O)c1
Standard InChI: InChI=1S/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3
Standard InChI Key: RFPIMPYEYUJNGI-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: 425.53 | Molecular Weight (Monoisotopic): 425.2315 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.65 | CX LogP: 3.05 | CX LogD: 3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.76 | Np Likeness Score: -0.28 |
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):