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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2042297
CHEMBL2042297
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15FN6O4

Additional synonyms for CHEMBL2042297 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(F)nc23
Standard InChI InChI=1S/C12H15FN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3- ...
Download InChI
Standard InChI Key PEWSRKLYJFUTRV-QMWPFBOUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2042297

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
326.3 326.1139 -1.7 3 148.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.87 1.3 .26 .26 2 23 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL2042297. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PEWSRKLYJFUTRV-QMWPFBOUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2042297



BindingDB 50385957
PubChem 57387337
PubChem: Thomson Pharma 136917357
ZINC ZINC000084704421

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PEWSRKLYJFUTRV-QMWPFBOUSA-N spacer
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