Details of the Drug

General Information of Drug (ID: DMRJFN9)

Drug Name
Theophylline
Synonyms
Bronchoretard; Cetraphylline; Chronophyllin; Dimethylxanthine; Elixophylline; Liquophylline; Pseudotheophylline; Afonilum Retard; Bronchodid Duracap; Elixophyllin SR; Somophyllin CRT; Spophyllin retard; Telbans DrySyrup; Teofilina [Polish]; Theal tablets; Theobid Duracap; Theodur Dry Syrup; Uniphyllin continus; Elixophyllin (TN); Elixophyllin(e); Pulmo-Timelets; Somophyllin-CRT; Somophyllin-DF; Theo-Organidin; Theoclear-200; Theodur G (TN); Theolair (TN); Theophylline (JP15); Theophylline-SR; Quibron-t (TN); Theo-Dur-Sprinkle; Theophylline-[8-3H; Theoclear L.A.-130; 1,3 Dimethylxanthine; 1,3-Dimethylxanthine; 1H-purine-2,6-dione
Indication
Disease Entry ICD 11 Status REF
Bronchitis CA20 Approved [1]
Chronic obstructive pulmonary disease CA22 Approved [2]
Lung cancer 2C25.0 Approved [1]
Non-small-cell lung cancer 2C25.Y Approved [1]
Pulmonary disease 1B10-1F85 Approved [1]
Pulmonary emphysema CA21.Z Approved [1]
Severe asthma CA23 Approved [1]
Asthma CA23 Investigative [1]
⏷ Show the Full List of Indication(s)
Therapeutic Class
Bronchodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 180.16
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 8 hours [3]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 0.3-0.7 L/kg []
Adverse Drug Reaction (ADR)
ADR Term Variation Related DOT DOT ID REF
Adverse drug reaction Not Available CYP2E1 OTHQ17JG [4]
Hypotension Not Available REN OT52GZR2 [4]
Metabolic acidosis Not Available GPT OTOXOA0Q [4]
Therapeutic agent toxicity Not Available SMPDL3A OTQDYH8E [4]
Chemical Identifiers
Formula
C7H8N4O2
IUPAC Name
1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2153
ChEBI ID
CHEBI:28177
CAS Number
58-55-9
DrugBank ID
DB00277
TTD ID
D0F8RA
VARIDT ID
DR00191
INTEDE ID
DR1575
ACDINA ID
D00670
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine receptor (ADOR) TTSLI08 NOUNIPROTAC Antagonist [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporter 2 (SLC22A7) DT0OC1Q S22A7_HUMAN Substrate [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [7]
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [8]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [7]
Cytochrome P450 1A1 (CYP1A1) DE6OQ3W CP1A1_HUMAN Substrate [9]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [10]
Cytochrome P450 1B1 (CYP1B1) DE9QHP6 CP1B1_HUMAN Substrate [11]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alanine aminotransferase 1 (GPT) OTOXOA0Q ALAT1_HUMAN Drug Response [4]
Cyclic GMP-AMP phosphodiesterase SMPDL3A (SMPDL3A) OTQDYH8E ASM3A_HUMAN Drug Response [4]
Cytochrome P450 2E1 (CYP2E1) OTHQ17JG CP2E1_HUMAN Drug Response [4]
Renin (REN) OT52GZR2 RENI_HUMAN Drug Response [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Allura red AC dye E00338 33258 Colorant
D&C red no. 28 E00491 6097185 Colorant
FD&C blue no. 1 E00263 19700 Colorant
FD&C blue no. 2 E00446 2723854 Colorant
Quinoline yellow WS E00309 24671 Colorant
Sunset yellow FCF E00255 17730 Colorant
Beta-D-lactose E00099 6134 Diluent; Dry powder inhaler carrier; Lyophilization aid
Cetostearyl alcohol E00353 62238 Emollient; Emulsifying agent; Viscosity-controlling agent
FD&C red no. 3 E00629 Not Available Colorant
Ferrosoferric oxide E00231 14789 Colorant
Glyceryl behenate E00481 5362585 Binding agent; Coating agent; Flavoring agent; Modified-release agent; Viscosity-controlling agent; lubricant
Hypromellose E00634 Not Available Coating agent
Lactose monohydrate E00393 104938 Binding agent; Diluent; Dry powder inhaler carrier; Lyophilization aid
Magnesium stearate E00208 11177 lubricant
Povidone E00667 Not Available Binding agent; Coating agent; Disintegrant; Film/membrane-forming agent; Solubilizing agent; Suspending agent
Saccharose E00091 5988 Binding agent; Coating agent; Cryoprotectant; Diluent; Flavoring agent; Suspending agent; Viscosity-controlling agent
Silicon dioxide E00670 Not Available Anticaking agent; Opacifying agent; Viscosity-controlling agent
Talc E00520 16211421 Anticaking agent; Diluent; Glidant; lubricant
Titanium dioxide E00322 26042 Coating agent; Colorant; Opacifying agent
Vinylpyrrolidone E00668 Not Available Binding agent; Coating agent; Disintegrant; Film/membrane-forming agent; Solubilizing agent; Suspending agent
⏷ Show the Full List of 20 Pharmaceutical Excipients of This Drug
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Theophylline 200 mg capsule 200 mg Extended Release Oral Capsule Oral
Theophylline 400 mg capsule 400 mg Extended Release Oral Capsule Oral
Theophylline 100 mg capsule 100 mg Extended Release Oral Capsule Oral
Theophylline 300 mg capsule 300 mg Extended Release Oral Capsule Oral
Theophylline 300 mg tablet 300 mg Extended Release Oral Tablet Oral
Theophylline 400 mg tablet 400 mg Extended Release Oral Tablet Oral
Theophylline 600 mg tablet 600 mg Extended Release Oral Tablet Oral
Theophylline 100 mg tablet 100 mg Extended Release Oral Tablet Oral
Theophylline 200 mg tablet 200 mg Extended Release Oral Tablet Oral
Theophylline 450 mg tablet 450 mg Extended Release Oral Tablet Oral
Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1 Theophylline FDA Label
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 413).
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
5 Emerging adenosine receptor agonists. Expert Opin Emerg Drugs. 2007 Sep;12(3):479-92.
6 Possible involvement of organic anion transporter 2 on the interaction of theophylline with erythromycin in the human liver. Drug Metab Dispos. 2005 May;33(5):619-22.
7 Characterization of human cytochromes P450 involved in theophylline 8-hydroxylation. Biochem Pharmacol. 1995 Jul 17;50(2):205-11.
8 Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations. J Med Chem. 2003 Apr 24;46(9):1645-60.
9 Specificity of substrate and inhibitor probes for human cytochromes P450 1A1 and 1A2. J Pharmacol Exp Ther. 1993 Apr;265(1):401-7.
10 Association between common CYP1A2 polymorphisms and theophylline metabolism in non-smoking healthy volunteers. Basic Clin Pharmacol Toxicol. 2013 Apr;112(4):257-63.
11 Oxidation of xenobiotics by recombinant human cytochrome P450 1B1. Drug Metab Dispos. 1997 May;25(5):617-22.