| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203130
Max Phase: Preclinical
Molecular Formula: C17H20N2O4S
Molecular Weight: 348.42
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(O)c2cc(NC(=O)[C@@H](N)CCSC)ccc2c1
Standard InChI: InChI=1S/C17H20N2O4S/c1-23-17(22)11-7-10-3-4-12(9-13(10)15(20)8-11)19-16(21)14(18)5-6-24-2/h3-4,7-9,14,20H,5-6,18H2,1-2H3,(H,19,21)/t14-/m0/s1
Standard InChI Key: RPTBQKSGYNIAKS-AWEZNQCLSA-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: 348.42 | Molecular Weight (Monoisotopic): 348.1144 | AlogP: 2.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 8.12 | CX LogP: 1.69 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.36 |
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):