| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187924
Max Phase: Preclinical
Molecular Formula: C17H27N7O5
Molecular Weight: 409.45
Associated Items:
Representations
Canonical SMILES: CCCN(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/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/t9-,10-,12-,13-,16-/m0/s1
Standard InChI Key: DRPLAOXTIXKDEC-UQMYLEDRSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETD2 119 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: 409.45 | Molecular Weight (Monoisotopic): 409.2074 | AlogP: -1.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 185.87 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.81 | CX Basic pKa: 9.19 | CX LogP: -3.97 | CX LogD: -4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.33 | 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):