| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199851
Max Phase: Preclinical
Molecular Formula: C17H21N5O4
Molecular Weight: 359.39
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)N)ccc2c1
Standard InChI: InChI=1S/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)
Standard InChI Key: LGRFDJFHSZEAII-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: 359.39 | Molecular Weight (Monoisotopic): 359.1594 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.56 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 12.08 | CX LogP: 0.44 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.20 | Np Likeness Score: -0.50 |
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):