| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288208
Max Phase: Preclinical
Molecular Formula: C27H31N7O3S
Molecular Weight: 533.66
Associated Items:
Representations
Canonical SMILES: COc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
Standard InChI: InChI=1S/C27H31N7O3S/c1-27(2,3)37-26(35)34-11-9-33(10-12-34)16-18-5-8-23(28-14-18)31-25-29-15-21(36-4)24(32-25)19-6-7-22-20(13-19)30-17-38-22/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,29,31,32)
Standard InChI Key: VZSXVSXSMKEFRN-UHFFFAOYSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 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: 533.66 | Molecular Weight (Monoisotopic): 533.2209 | AlogP: 4.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.60 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.14 | CX Basic pKa: 5.93 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: -1.53 |
References
| 1. Yuan K, Shen H, Zheng M, Xia F, Li Q, Chen W, Ji M, Yang H, Zhuang X, Cai Z, Min W, Wang X, Xiao Y, Yang P.. (2023) Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer., 66 (6): [PMID:36800260] [10.1021/acs.jmedchem.3c00106] |
Source
Source(1):