TEP

THEOPHYLLINE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count22
Aromatic Bond Count10
2D diagram of TEP
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Chemical Component Summary

NameTHEOPHYLLINE
Systematic Name (OpenEye OEToolkits)1,3-dimethyl-7H-purine-2,6-dione
FormulaC7 H8 N4 O2
Molecular Weight180.164
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2N(c1ncnc1C(=O)N2C)C
SMILESCACTVS3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
SMILESOpenEye OEToolkits1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyInChI1.03 ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB00277 
NameTheophylline
Groups approved
DescriptionA methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD.
Synonyms
  • 1,3-dimethylxanthine
  • Theophylline, anhydrous
  • 1,3-dimethyl-7H-purine-2,6-dione
  • Theophyllin
  • Teofilina
Brand Names
  • Slo-bid 200
  • Slo-bid 100
  • Theophylline 80mg/15ml
  • Theo-24
  • Theolair SR Tab 300mg
IndicationFor the treatment of the symptoms and reversible airflow obstruction associated with chronic asthma and other chronic lung diseases, such as emphysema and chronic bronchitis.
Categories
  • Agents that reduce seizure threshold
  • Alkaloids
  • Anti-Asthmatic Agents
  • Autonomic Agents
  • Bronchodilator Agents
ATC-Code
  • R03DA54
  • R03DA74
  • R03DA20
  • R03DA04
  • R03DB04
CAS number58-55-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Adenosine receptor A1MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVS...unknownantagonist
Adenosine receptor A2aMPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAA...unknownantagonist
Adenosine receptor A2bMLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLA...unknownantagonist
cAMP-specific 3',5'-cyclic phosphodiesterase 4BMKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...unknowninhibitor
cGMP-specific 3',5'-cyclic phosphodiesteraseMERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKAT...unknowninhibitor
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL190
PubChem 2153
ChEMBL CHEMBL190
ChEBI CHEBI:28177
CCDC/CSD THEOCP, BUKYOX, HURPOC, KIGLOC, DEDMEH, DIPJAQ, FISNIH, LUKXUL, KIGKAN, AWIJEW, BAPLOT06, CODCOO, DOPNED, KIGLUI, DUCROJ, MEPMAY, BAPLOT02, LEDVOH, BAPLOT03, DUXZAX, HOCCUZ, KIGLES, HUMNEK01, KIGLUI01, DEYREF, DOXFIH, HEBFIF, BAPLOT01, DOPMUS, KICWIE, EVEYAH, DOPNAZ, DUWXAW, HINTOQ, CIZTAH, NEHJER, GAFTUE, HEBFEB, KAMQIB, IJIBEJ, HUMNEK, KIGLIW, KIGLES01, BAPLOT05, CSATEO, BAPLOT04, IJIBEJ01, GEKMUH, HUHQIN01, BAPLOT09
COD 4510940, 7212475, 2235895, 4500220, 4500221, 4511895, 4511896, 4511897, 4511899, 4511900, 7201986, 2018307, 4513335, 4513785, 4513786, 4513787, 4513790, 4513791, 4513792, 2212751, 7215947, 7215948, 7215949, 7215951, 7215952, 7215953, 2223173, 2232996, 2020422, 4505532, 4505533, 2214180, 2021130, 7229994, 7229995, 7229997, 7229998, 7229999, 2311903, 7220330, 1505175, 1505177, 1505185