| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5174254
Max Phase: Preclinical
Molecular Formula: C16H20N6O5S
Molecular Weight: 408.44
Associated Items:
Representations
Canonical SMILES: N#Cc1cn([C@H]2O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]2O)c2ncnc(N)c12
Standard InChI: InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9-,11-,12-,15-/m0/s1
Standard InChI Key: XLTWYAYAFLGUEQ-HGNGLJKMSA-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: 408.44 | Molecular Weight (Monoisotopic): 408.1216 | AlogP: -0.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 193.53 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.81 | CX Basic pKa: 9.50 | CX LogP: -3.36 | CX LogD: -3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.31 |
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):