Details of the Drug

General Information of Drug (ID: DMM8D3F)

Drug Name
Theobromine
Synonyms
theobromine; 83-67-0; 3,7-Dimethylxanthine; Diurobromine; Teobromin; Theostene; Theosalvose; Santheose; Thesodate; Thesal; 3,7-dimethylpurine-2,6-dione; 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione; Theobromin; Xanthine, 3,7-dimethyl-; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-; SC 15090; 2,6-Dihydroxy-3,7-dimethylpurine; Theobromine (natural); UNII-OBD445WZ5P; NSC 5039; 7-Dimethylxanthine; 2,6-Dihydroxy-3,7-dimethyl-purine; BRN 0016464; FEMA No. 3591; CCRIS 2350; HSDB 7332
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Approved [1]
ATC Code
C03BD01: Theobromine
C03BD: Xanthine derivatives
C03B: LOW-CEILING DIURETICS, EXCL. THIAZIDES
C03: DIURETICS
C: CARDIOVASCULAR SYSTEM
R03DA07: Theobromine
R03DA: Xanthines
R03D: OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
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) -0.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H8N4O2
IUPAC Name
3,7-dimethylpurine-2,6-dione
Canonical SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5429
ChEBI ID
CHEMBL1114
CAS Number
83-67-0
TTD ID
D0I0DS
INTEDE ID
DR1574
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [2]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [2]
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References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism. Br J Clin Pharmacol. 1999 Mar;47(3):299-305.