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Compound Detail

CHEMBL4090229

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O=C1C=CC[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090229
Phase Preclinical
Structure Type MOL
InChI Key UANUUUGGDKRWDE-LZGFCCKTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
2.48
ALogP
4
HBA
0
HBD
69.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11NO4
MW 245.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.36

Literature References

PubMed DOI Target Context # Activities
28214230 10.1016/j.bmc.2017.02.004 A549 1
28214230 10.1016/j.bmc.2017.02.004 MCF7 1
28214230 10.1016/j.bmc.2017.02.004 HBL-100 1
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine