| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205933
Max Phase: Preclinical
Molecular Formula: C18H18N4O4
Molecular Weight: 354.37
Associated Items:
Representations
Canonical SMILES: O=C(NCCCn1ccnc1)Nc1ccc2cc(C(=O)O)cc(O)c2c1
Standard InChI: InChI=1S/C18H18N4O4/c23-16-9-13(17(24)25)8-12-2-3-14(10-15(12)16)21-18(26)20-4-1-6-22-7-5-19-11-22/h2-3,5,7-11,23H,1,4,6H2,(H,24,25)(H2,20,21,26)
Standard InChI Key: QJXVNVOUCCZPEA-UHFFFAOYSA-N
Associated Targets(Human)
Protein-arginine N-methyltransferase 1 867 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: 354.37 | Molecular Weight (Monoisotopic): 354.1328 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.48 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 6.79 | CX LogP: 0.60 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.25 |
References
| 1. Iannelli G, Milite C, Marechal N, Cura V, Bonnefond L, Troffer-Charlier N, Feoli A, Rescigno D, Wang Y, Cipriano A, Viviano M, Bedford MT, Cavarelli J, Castellano S, Sbardella G.. (2022) Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach., 65 (17.0): [PMID:35482954] [10.1021/acs.jmedchem.2c00252] |
Source
Source(1):