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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL273094
CHEMBL273094
Compound Name XANTHINE AMINE CONGENER
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H28N6O4

Additional synonyms for CHEMBL273094 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
Standard InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)3 ...
Download InChI
Standard InChI Key FIQGIOAELHTLHM-UHFFFAOYSA-N

Sources

  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL273094

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
428.5 428.2172 0.83 10 137.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.25 8.8 1.41 -.04 3 31 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL273094. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FIQGIOAELHTLHM-UHFFFAOYSA-N
PubChem SID: 11111969 SID: 50107234 SID: 50107235 SID: 85231286 SID: 90340726

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL273094



ACToR 96865-92-8
BindingDB 50207816
eMolecules 596233
EPA CompTox Dashboard DTXSID10242595
Guide to Pharmacology 432 404
IBM Patent System 59CF5674BAC9E3FC7C913D48C4276131 B7225A3CD24D277E3465D1E326B617D9
MolPort MolPort-046-426-257
Nikkaji J356.342A
PDBe XAC
PubChem 5697
PubChem: Thomson Pharma 14832106
SureChEMBL SCHEMBL1000686
ZINC ZINC000009210767

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