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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1987468
CHEMBL1987468
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H8N4O3

Additional synonyms for CHEMBL1987468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NNC2=C(C(=O)O)C(=NC(=O)N12)C
Standard InChI InChI=1S/C8H8N4O3/c1-3-5(7(13)14)6-11-10-4(2)12(6)8(15)9-3/h ...
Download InChI
Standard InChI Key JEKSIXTZCJKUBT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1987468

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
208.2 208.0596 -0.27 1 100.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.24 - -1.93 -3.09 2 15 0.67

Structural Alerts

There are no structural alerts for CHEMBL1987468

Compound Cross References

ChemSpider ChemSpider:JEKSIXTZCJKUBT-UHFFFAOYSA-N
PubChem SID: 492113

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1987468



PubChem 361703
ZINC ZINC000001617951

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