| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278276
Max Phase: Preclinical
Molecular Formula: C25H20N4O3S
Molecular Weight: 456.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(NC(=O)CSc2nnc3c4ccccc4c4ccccc4c3n2)c1
Standard InChI: InChI=1S/C25H20N4O3S/c1-31-15-11-12-21(32-2)20(13-15)26-22(30)14-33-25-27-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)24(23)28-29-25/h3-13H,14H2,1-2H3,(H,26,30)
Standard InChI Key: GGSHYWYSRDNVOT-UHFFFAOYSA-N
Associated Targets(Human)
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 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: 456.53 | Molecular Weight (Monoisotopic): 456.1256 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.32 |
References
| 1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L.. (2022) Medicinal chemistry strategies targeting PRMT5 for cancer therapy., 244 [PMID:36274274] [10.1016/j.ejmech.2022.114842] |
Source
Source(1):