| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266665
Max Phase: Preclinical
Molecular Formula: C18H14BrNO3S
Molecular Weight: 404.29
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
Standard InChI: InChI=1S/C18H14BrNO3S/c1-10-3-5-11(6-4-10)18-20-17(22)15(24-18)8-12-7-13(19)9-14(23-2)16(12)21/h3-9,21H,1-2H3/b15-8-
Standard InChI Key: YZQBJASSZSVUTI-NVNXTCNLSA-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: 404.29 | Molecular Weight (Monoisotopic): 402.9878 | AlogP: 4.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.77 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.82 |
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):