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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 279.34
Logarithm of the Partition Coefficient (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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 PharmGKB summary: caffeine pathway. Pharmacogenet Genomics. 2012 May;22(5):389-95.