| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194696
Max Phase: Preclinical
Molecular Formula: C15H22N6O5S
Molecular Weight: 398.45
Associated Items:
Representations
Canonical SMILES: CNc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8-,10-,11-,14-/m0/s1
Standard InChI Key: GEJILRRXJVSBCM-PVYXKRRNSA-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: 398.45 | Molecular Weight (Monoisotopic): 398.1372 | AlogP: -0.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 168.64 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.81 | CX Basic pKa: 9.50 | CX LogP: -3.72 | CX LogD: -3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 0.65 |
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):