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Compound Detail

CHEMBL4077194

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O=C(c1ccccc1)n1nnc2c([N+](=O)[O-])cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077194
Phase Preclinical
Structure Type MOL
InChI Key WDXSMYARODRWBF-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

268.2
MW (Da)
2.03
ALogP
6
HBA
0
HBD
90.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8N4O3
MW 268.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.73

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