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Compound Detail

CHEMBL4592098

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O=c1c2nc([N+](=O)[O-])cn2ccn1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4592098
Phase Preclinical
Structure Type MOL
InChI Key PDMLTZHCHBYUIE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

224.2
MW (Da)
-0.60
ALogP
7
HBA
1
HBD
102.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N4O4
MW 224.18
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
30468386 10.1021/acs.jmedchem.8b01578 Mycobacterium tuberculosis 2
30468386 10.1021/acs.jmedchem.8b01578 Giardia intestinalis 2
33151678 10.1021/acs.jmedchem.0c01372 Mycobacterium tuberculosis 2
33151678 10.1021/acs.jmedchem.0c01372 No relevant target 2
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma brucei brucei 1
33151678 10.1021/acs.jmedchem.0c01372 HEK293 1
33151678 10.1021/acs.jmedchem.0c01372 Trypanosoma cruzi 1
30468386 10.1021/acs.jmedchem.8b01578 HepG2 1
30468386 10.1021/acs.jmedchem.8b01578 HEK293 1
30468386 10.1021/acs.jmedchem.8b01578 Cryptococcus neoformans 1
30468386 10.1021/acs.jmedchem.8b01578 Candida albicans 1
30468386 10.1021/acs.jmedchem.8b01578 Pseudomonas aeruginosa 1
30468386 10.1021/acs.jmedchem.8b01578 Acinetobacter baumannii 1
30468386 10.1021/acs.jmedchem.8b01578 Klebsiella pneumoniae 1
30468386 10.1021/acs.jmedchem.8b01578 Escherichia coli 1
30468386 10.1021/acs.jmedchem.8b01578 Staphylococcus aureus 1
30468386 10.1021/acs.jmedchem.8b01578 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine