Details of the Drug

General Information of Drug (ID: DM34V5W)

Drug Name
Fenethylline
Synonyms
Amfetyline; Amphetaminoethyltheophylline; Captagon; Ethylteophylline amphetamine; FENETHYLLINE; Fenetilina; Fenetilina [INN-Spanish]; Fenetillina; Fenetillina [DCIT]; Fenetylinum; Fenetyllin; Fenetylline; Fenetylline (INN); Fenetylline [INN:BAN]; Fenetyllinum; Fenetyllinum [INN-Latin]; Humburg 814; Phenethylline; Theophyllineethylamphetamine; 7-(2-((alpha-Methylphenethyl)amino)ethyl)theophylline; BRN 1169517; C18H23N5O2; D323; DEA No. 1503; NCGC00247730-01; Theophylline, 7-(2-((alpha-methylphenethyl)amino)ethyl)-
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H23N5O2
IUPAC Name
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione
Canonical SMILES
CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
NMCHYWGKBADVMK-UHFFFAOYSA-N
InChIKey
1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
Cross-matching ID
PubChem CID
19527
ChEBI ID
CHEBI:135451
CAS Number
3736-08-1
DrugBank ID
DB01482
INTEDE ID
DR0687

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.