Compound Detail
CHEMBL2179622
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COc1ccc(C(=O)[O-])cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2179622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAKBPXXDECGWBH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2179631 |
| Active Moiety | CHEMBL2179631 |
0
Targets
0
Activities
0
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
5.54
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3050.35 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5490.36 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.7 | ml/min | Rattus norvegicus |
| Cmax | 5600.0 | nM | Rattus norvegicus |
| Cmax | 4000.0 | nM | Rattus norvegicus |
| F | 84.8 | % | Rattus norvegicus |
| T1/2 | 0.51 | hr | Rattus norvegicus |
| T1/2 | 16.25 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 4620.0 | ml | Rattus norvegicus |
| Vd | 10875.2 | ml | Rattus norvegicus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23009245 | 10.1021/jm3005306 | Rattus norvegicus | 11 |
| 23009245 | 10.1021/jm3005306 | Nucleic Acid | 1 |
| 23009245 | 10.1021/jm3005306 | Plasma | 1 |
| 23009245 | 10.1021/jm3005306 | Brain | 1 |
| 23009245 | 10.1021/jm3005306 | Metabotropic glutamate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine