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Compound Detail

CHEMBL3127636

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COc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127636
Phase Preclinical
Structure Type MOL
InChI Key PQRVSNBQFHBYGN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.45
ALogP
4
HBA
2
HBD
105.5
PSA (Ų)
0.57
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 C16H12N2O5
MW 312.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.61

Literature References

PubMed DOI Target Context # Activities
24530031 10.1016/j.bmc.2014.01.047 Fructose-1,6-bisphosphatase 1 1

Data from ChEMBL 36 via Core Engine