| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271163
Max Phase: Preclinical
Molecular Formula: C30H30N6O3S2
Molecular Weight: 586.74
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)sc2c1CCN(C)C2
Standard InChI: InChI=1S/C30H30N6O3S2/c1-3-39-29(38)25-21-14-15-35(2)17-23(21)41-28(25)31-24(37)18-40-30-32-27-26(33-34-30)20-11-7-8-12-22(20)36(27)16-13-19-9-5-4-6-10-19/h4-12H,3,13-18H2,1-2H3,(H,31,37)
Standard InChI Key: PNQWZSFIFVHOAC-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: 586.74 | Molecular Weight (Monoisotopic): 586.1821 | AlogP: 5.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.24 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 6.63 | CX LogP: 6.16 | CX LogD: 6.09 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -1.92 |
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):