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Compound Detail

CHEMBL3799080

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COc1ccc(C(=O)Cc2cc(C(=O)O)c(C(=O)O)cc2[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799080
Phase Preclinical
Structure Type MOL
InChI Key JOJILUAXXMBMSK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
2.43
ALogP
6
HBA
2
HBD
144.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13NO8
MW 359.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.49

Literature References

PubMed DOI Target Context # Activities
27020523 10.1016/j.bmcl.2016.03.060 Amine oxidase [flavin-containing] A 1
27020523 10.1016/j.bmcl.2016.03.060 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine