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Compound Detail

CHEMBL480196

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CN1CC(OCc2ccc(OCc3ccccc3)cc2)Cn2nc([N+](=O)[O-])cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480196
Phase Preclinical
Structure Type MOL
InChI Key AOGYQICHCPIETE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.41
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O4
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.87

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6333 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
19099398 10.1021/jm801087e Mycobacterium tuberculosis 4
29191556 10.1016/j.bmcl.2017.10.067 ADMET 4
19099398 10.1021/jm801087e Vero 1
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei brucei 1
29191556 10.1016/j.bmcl.2017.10.067 L929 1
29191556 10.1016/j.bmcl.2017.10.067 Unchecked 1
29191556 10.1016/j.bmcl.2017.10.067 No relevant target 1

Data from ChEMBL 36 via Core Engine