| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194873
Max Phase: Preclinical
Molecular Formula: C24H28N8O2
Molecular Weight: 460.54
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1
Standard InChI: InChI=1S/C24H28N8O2/c1-24(2,3)17-6-4-16(5-7-17)12-19(33)22-29-15-32(30-22)13-20(34)26-9-11-31-10-8-18-21(25)27-14-28-23(18)31/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,26,34)(H2,25,27,28)
Standard InChI Key: SEYHKKPKXUTKDC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 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: 460.54 | Molecular Weight (Monoisotopic): 460.2335 | AlogP: 2.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.61 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 6.72 | CX LogP: 2.51 | CX LogD: 2.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.39 |
References
| 1. Talukdar A, Mukherjee A, Bhattacharya D.. (2022) Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues., 65 (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208] |
Source
Source(1):