Compound Detail
CHEMBL2179621
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O=C([O-])c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2179621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWEYCHCIMAIIDK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2179632 |
| Active Moiety | CHEMBL2179632 |
0
Targets
0
Activities
0
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.23
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1141271.85 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3148850.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.028 | ml/min | Rattus norvegicus |
| Cmax | 3900.0 | nM | Rattus norvegicus |
| Cmax | 1600.0 | nM | Rattus norvegicus |
| F | 109.2 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 10.6 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 4.3 | ml | Rattus norvegicus |
| Vd | 28.0 | 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