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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

Structural Alerts

There are no structural alerts for CHEMBL106265

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

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
BindinDB 81925
eMolecules 535706
Guide to Pharmacology 385
IBM Patent System E387018215500DF80B62B102A4C607C9
IBM Patents WO1998019679A1 EP1094818A1 WO2001078709A2 US5248678 US20010056116 US20070059269 WO2002052959A2 US5736528 EP1510222A2 US6258836 US5668139 US20020187219 US20040259865 US5773306 EP1283056A1 US6908742 US5629298 US6117445 WO1999059598A1 WO1998015276A1 EP0322206B1 EP0814810A1 WO2004009091A1 WO1996016084A2 US20020110632 US20040043960 US20090228097 US20060287275 WO1998030900A2 US5994392 US7247721 WO2010042728A1 US20030232783 EP1322185B1 EP0880353A1 US7189717 EP1521584A1 US20020122847 US20030078248 EP1537133B1 WO2002094317A1 WO2009114257A2 WO1994023723A1 WO2003070739A1 EP1476455A1 US5424297 EP1305328A2 EP1194148B1 US6599907 US4567183 EP1959968A2 WO2005090266A1 WO2009055021A1 US20090325896 US6413558 US20030229117 WO2001093833A2 EP1372411A1 US20050181503 WO1996028163A1 WO2007095161A2 US20050148067 US20020132780 WO2000064424A2 WO2004016635A2 US20070054876 US20090076019 WO2001040799A2 US7795427 WO1999038532A2 US20040180948 US5192740 US6855817 WO2008156654A2 WO2001093701A2 EP1051192A2 WO1997024363A1 US20020103350 US6936618 US6211171 WO2001093847A2 US20030069202 US20010008883 US6703056 WO2002026055A2 US20030060487 US6710051 US20030114375 US7495004 US5446046 WO1996029997A1 EP1289532A2 US20060270674 EP0725782B1 US5631260 WO2002078469A1 WO1997044665A1 US20020136802 EP0906574B1 US6407137
LINCS LSM-20940
Nikkaji J48.722H
PubChem 1917
PubChem: Thomson Pharma 14774253
SureChEMBL SCHEMBL431907
ZINC ZINC15880093

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