Compound Detail
CHEMBL5596148
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CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1[N+](=O)[O-])CC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5596148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDMTWPGSWBFGFN-LLVKDONJSA-N |
0
Targets
0
Activities
0
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
2.66
ALogP
7
HBA
2
HBD
127.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130551.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 594611.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 174781.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 669417.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 54.01 | ug.mL-1 | Mus musculus |
| F | 63.8 | % | Mus musculus |
| MRT | 16.4 | hr | Mus musculus |
| MRT | 10.1 | hr | Mus musculus |
| T1/2 | 5.719 | hr | Mus musculus |
| T1/2 | 3.571 | hr | Homo sapiens |
| T1/2 | 13.1 | hr | Mus musculus |
| T1/2 | 7.95 | hr | Mus musculus |
| Tmax | 0.417 | hr | Mus musculus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39166949 | 10.1021/acs.jmedchem.4c00441 | ADMET | 26 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Mycobacterium tuberculosis | 6 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Mycobacterium marinum | 6 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | HK-2 | 1 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39166949 | 10.1021/acs.jmedchem.4c00441 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine