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Compound Detail

CHEMBL3104542

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Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104542
Phase Preclinical
Structure Type MOL
InChI Key PEZKTNRRURINRK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

533.5
MW (Da)
2.71
ALogP
8
HBA
2
HBD
157.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24FN3O8S
MW 533.53
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.24

Literature References

PubMed DOI Target Context # Activities
24373735 10.1016/j.bmc.2013.12.008 Mus musculus 3
24373735 10.1016/j.bmc.2013.12.008 Thoracic aorta 2
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 2 2
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 1 2
24373735 10.1016/j.bmc.2013.12.008 Unchecked 1

Data from ChEMBL 36 via Core Engine