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
ATC Code
R03DA06: NSC-38348
R03DA: Xanthines
R03D: OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
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
InChI=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
InChIKey
AWKLBIOQCIORSB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
28329
ChEBI ID
CHEMBL135157
CAS Number
314-35-2
UNII
221A91BQ2S
DrugBank ID
DB13592
INTEDE ID
DR0654
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.