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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1158
CHEMBL1158
Compound Name PARAXANTHINE
ChEMBL Synonyms Paraxanthine(72%)
Max Phase 0
Trade Names
Molecular Formula C7H8N4O2

Additional synonyms for CHEMBL1158 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)Nc2ncn(C)c2C1=O
Standard InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1- ...
Download InChI
Standard InChI Key QUNWUDVFRNGTCO-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1158

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
180.2 180.0647 -0.31 0 67.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.5 .21 -.94 -.97 1 13 0.6

Structural Alerts

There are no structural alerts for CHEMBL1158

Compound Cross References

ChemSpider ChemSpider:QUNWUDVFRNGTCO-UHFFFAOYSA-N
PubChem SID: 11111075 SID: 26747497 SID: 26753549 SID: 46500407 SID: 50106158 SID: 85231000 SID: 90341192
Wikipedia Paraxanthine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1158



ACToR 611-59-6
BindingDB 50042210
ChEBI 25858
eMolecules 506387
EPA CompTox Dashboard DTXSID2052281
FDA SRS Q3565Y41V7
Human Metabolome Database HMDB01860
IBM Patent System CFF9513A14EECE225C9E5F64FDBFAE9B
KEGG Ligand C13747
LINCS LSM-20962
Nikkaji J2.991B
NMRShiftDB 30102166
PubChem 4687
PubChem: Thomson Pharma 15219670
SureChEMBL SCHEMBL232702
ZINC ZINC00120234

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