| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197135
Max Phase: Preclinical
Molecular Formula: C22H38N8O5
Molecular Weight: 494.60
Associated Items:
Representations
Canonical SMILES: CCCCCCNCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C22H38N8O5/c1-2-3-4-5-7-25-8-10-29(9-6-14(23)22(33)34)11-15-17(31)18(32)21(35-15)30-13-28-16-19(24)26-12-27-20(16)30/h12-15,17-18,21,25,31-32H,2-11,23H2,1H3,(H,33,34)(H2,24,26,27)/t14-,15-,17-,18-,21-/m0/s1
Standard InChI Key: XWQXPIOHEBRBJA-CQUQBESWSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETD7 390 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: 494.60 | Molecular Weight (Monoisotopic): 494.2965 | AlogP: -0.70 | #Rotatable Bonds: 15 |
| Polar Surface Area: 197.90 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.67 | CX Basic pKa: 10.17 | CX LogP: -3.25 | CX LogD: -4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 0.52 |
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):