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Compound Detail

CHEMBL4293389

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CCCc1n[nH]c2c1C(c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293389
Phase Preclinical
Structure Type MOL
InChI Key ZQMXYQPNRZDYON-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.49
ALogP
6
HBA
2
HBD
130.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O3
MW 325.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.85

Literature References

PubMed DOI Target Context # Activities
30429100 10.1016/j.bmc.2018.10.044 Aldo-keto reductase family 1 member C3 2
30429100 10.1016/j.bmc.2018.10.044 Aldo-keto reductase family 1 member C1 1

Data from ChEMBL 36 via Core Engine