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Compound Detail

CHEMBL457236

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CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457236
Phase Preclinical
Structure Type MOL
InChI Key WIQDVMADBTVXSF-JXAWBTAJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
1.54
ALogP
7
HBA
0
HBD
123.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N5O6
MW 339.31
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.08

Literature References

PubMed DOI Target Context # Activities
18930407 10.1016/j.bmc.2008.09.063 HL-60 1
18930407 10.1016/j.bmc.2008.09.063 U-937 1

Data from ChEMBL 36 via Core Engine