Compound Detail
CHEMBL5186271
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[2H]C([2H])([2H])Nc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)C(C)N)C3)c12
Basic Information
| ChEMBL ID | CHEMBL5186271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAMTZCQKOVUNOU-GKOSEXJESA-N |
| Parent Compound | CHEMBL5172595 |
| Active Moiety | CHEMBL5172595 |
0
Targets
0
Activities
0
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.67
ALogP
8
HBA
3
HBD
117.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 696.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 104.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 121.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| F | 66.0 | % | Homo sapiens |
| MRT | 5.9 | hr | Rattus norvegicus |
| T1/2 | 0.3367 | hr | Rattus norvegicus |
| T1/2 | 3.467 | hr | Homo sapiens |
| T1/2 | 7.2 | hr | Rattus norvegicus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34080858 | 10.1021/acs.jmedchem.1c00621 | ADMET | 11 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Escherichia coli | 3 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Klebsiella pneumoniae | 3 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Acinetobacter baumannii | 2 |
| 34080858 | 10.1021/acs.jmedchem.1c00621 | Pseudomonas aeruginosa | 2 |
Data from ChEMBL 36 via Core Engine