| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082359
Max Phase: Preclinical
Molecular Formula: C18H22N4O2
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)CNC(=O)Nc1ccc2cnccc2c1)C1CCCC1
Standard InChI: InChI=1S/C18H22N4O2/c1-22(16-4-2-3-5-16)17(23)12-20-18(24)21-15-7-6-14-11-19-9-8-13(14)10-15/h6-11,16H,2-5,12H2,1H3,(H2,20,21,24)
Standard InChI Key: XCRGBHILUSCJFP-UHFFFAOYSA-N
Associated Targets(Human)
Protein arginine N-methyltransferase 3 219 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 326.40 | Molecular Weight (Monoisotopic): 326.1743 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 5.14 | CX LogP: 1.35 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.82 |
References
| 1. Kaniskan HÜ, Eram MS, Zhao K, Szewczyk MM, Yang X, Schmidt K, Luo X, Xiao S, Dai M, He F, Zang I, Lin Y, Li F, Dobrovetsky E, Smil D, Min SJ, Lin-Jones J, Schapira M, Atadja P, Li E, Barsyte-Lovejoy D, Arrowsmith CH, Brown PJ, Liu F, Yu Z, Vedadi M, Jin J.. (2018) Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3)., 61 (3): [PMID:29244490] [10.1021/acs.jmedchem.7b01674] |
Source
Source(1):