Details of the Drug

General Information of Drug (ID: DM96RD5)

• Drug Name: NSC-38348
• Synonyms: Camphophyline; Corafil; Diaethylaminoaethyl-theophyllin; Dietamiphylline; Diethylaminoethyl theophylline; Diethylaminoethyltheophylline; Etamifilina [INN-Spanish]; Etamifillina [DCIT]; Etaminophylline; Etamiphyllin; Etamiphyllin [INN]; Etamiphylline; Etamiphylline [INN-French]; Etamiphyllinum [INN-Latin]; Milliphylline; Millophyline; Millophylline; Parephyllin; Queryl; R-3588; Solufilina; Soluphyline; 7-(2-(Diethylamino)ethyl)theophylline; 7-(Diethylaminoethyl)theophylline; NSC 38348; UNII-221A91BQ2S

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 1	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 279.34
  Topological Polar Surface Area (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H21N5O2
  IUPAC Name: 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
  Canonical SMILES: CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
  InChI: AWKLBIOQCIORSB-UHFFFAOYSA-N
  InChIKey: 1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
• Cross-matching ID:
  PubChem CID: 28329
  ChEBI ID: CHEBI:135157
  CAS Number: 314-35-2
  INTEDE ID: DR0654

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 1A2 (CYP1A2) Main DME	DEJGDUW	CP1A2_HUMAN	Substrate	[2]

References

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• [2] PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.
• [3] Roles of cytochromes P450 1A2, 2A6, and 2C8 in 5-fluorouracil formation from tegafur, an anticancer prodrug, in human liver microsomes. Drug Metab Dispos. 2000 Dec;28(12):1457-63.
• [4] Effects of polyunsaturated fatty acids on prostaglandin synthesis and cyclooxygenase-mediated DNA adduct formation by heterocyclic aromatic amines in human adenocarcinoma colon cells. Mol Carcinog. 2004 Jul;40(3):180-8.
• [5] Endoxifen and other metabolites of tamoxifen inhibit human hydroxysteroid sulfotransferase 2A1 (hSULT2A1). Drug Metab Dispos. 2014 Nov;42(11):1843-50.
• [6] Cytochrome P450 1A2 (CYP1A2) activity and risk factors for breast cancer: a cross-sectional study. Breast Cancer Res. 2004;6(4):R352-65.
• [7] PharmGKB summary: pathways of acetaminophen metabolism at the therapeutic versus toxic doses. Pharmacogenet Genomics. 2015 Aug;25(8):416-26.
• [8] The effect of apigenin on pharmacokinetics of imatinib and its metabolite N-desmethyl imatinib in rats. Biomed Res Int. 2013;2013:789184.
• [9] Effects of morin on the pharmacokinetics of etoposide in rats. Biopharm Drug Dispos. 2007 Apr;28(3):151-6.
• [10] The influence of metabolic gene polymorphisms on urinary 1-hydroxypyrene concentrations in Chinese coke oven workers. Sci Total Environ. 2007 Aug 1;381(1-3):38-46.
• [11] Identification of P450 enzymes involved in metabolism of verapamil in humans. Naunyn Schmiedebergs Arch Pharmacol. 1993 Sep;348(3):332-7.
• [12] Metabolism and metabolic inhibition of xanthotoxol in human liver microsomes. Evid Based Complement Alternat Med. 2016;2016:5416509.