ID: ALA4513282
Chembl Id: CHEMBL4513282
PubChem CID: 109024602
Max Phase: Preclinical
Molecular Formula: C20H22N2O3
Molecular Weight: 338.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1
Standard InChI: InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-9-18(17)21-19(23)11-13-22-12-10-15-6-2-3-7-16(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)
Standard InChI Key: JFYMYKHSDMIJPH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 338.41 | Molecular Weight (Monoisotopic): 338.1630 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.79 | CX Basic pKa: 8.43 | CX LogP: 3.76 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.29 |
| 1. Zhu K, Song JL, Tao HR, Cheng ZQ, Jiang CS, Zhang H.. (2018) Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors., 28 (23-24): [PMID:30366617] [10.1016/j.bmcl.2018.10.026] |
| 2. 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] |
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