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Compound Detail

CHEMBL4087693

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Cc1ccc(S(=O)(=O)n2nnc3c([N+](=O)[O-])cccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087693
Phase Preclinical
Structure Type MOL
InChI Key CQXZBUPBRPBBPM-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
1.88
ALogP
7
HBA
0
HBD
108.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N4O4S
MW 318.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.93

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
28789912 10.1016/j.bmc.2017.07.045 P2Y purinoceptor 12 3

Data from ChEMBL 36 via Core Engine