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Compound Detail

CHEMBL161235

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O=C(O)Cn1c(=O)ccn(Cc2cccc([N+](=O)[O-])c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161235
Phase Preclinical
Structure Type MOL
InChI Key SJVJLGNXBBJBOL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.2
MW (Da)
0.05
ALogP
7
HBA
1
HBD
124.4
PSA (Ų)
0.61
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 C13H11N3O6
MW 305.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.62

Literature References

PubMed DOI Target Context # Activities
9057855 10.1021/jm960594+ Aldo-keto reductase family 1 member A1 2
9057855 10.1021/jm960594+ Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine