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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL106265
CHEMBL106265
Compound Name 8-CYCLOPENTYLTHEOPHYLLINE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O2

Additional synonyms for CHEMBL106265 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2[nH]c(nc2C1=O)C3CCCC3
Standard InChI InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-1 ...
Download InChI
Standard InChI Key SCVHFRLUNIOSGI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL106265

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
248.3 248.1273 1.35 1 69.3 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
8.91 2.16 1.3 1.29 1 18 0.82

Structural Alerts

There are no structural alerts for CHEMBL106265

Compound Cross References

ChemSpider ChemSpider:SCVHFRLUNIOSGI-UHFFFAOYSA-N
PubChem SID: 11110875 SID: 26747498 SID: 46500409 SID: 50106161 SID: 85230945 SID: 90341471
Wikipedia 8-Cyclopentyl-1,3-dimethylxanthine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL106265



ACToR 35873-49-5
BindingDB 81925
ChEBI 109538
eMolecules 535706
EPA CompTox Dashboard DTXSID70189432
Guide to Pharmacology 385
IBM Patent System E387018215500DF80B62B102A4C607C9
LINCS LSM-20940
MolPort MolPort-003-846-098
Nikkaji J48.722H
PubChem 1917
PubChem: Thomson Pharma 14774253
SureChEMBL SCHEMBL18029489 SCHEMBL431907
ZINC ZINC000015880093

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