Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1670)
Drug Name
GBR-12909
Synonyms
GBR-12909; GBR12909; Gbr 12909; Tocris-0421; Vanoxerina; Vanoxerina [INN-Spanish]; Vanoxerine; Vanoxerine [INN]; Vanoxerinum; Vanoxerinum [INN-Latin]; 1-(2-(Bis(p-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine; 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine; 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine; 67469-69-6; 90X28IKH43; C28H32F2N2O; CAS-67469-78-7; CHEBI:64089; CHEMBL281594; Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-; UNII-90X28IKH43
Indication Cocaine addiction [ICD11: 6C45] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 450.6 Topological Polar Surface Area 15.7
Heavy Atom Count 33 Rotatable Bond Count 10
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
3455
PubChem SID
5006229 ; 8152197 ; 11111021 ; 11111022 ; 11113492 ; 11342171 ; 11362354 ; 11442527 ; 11466414 ; 11467534 ; 11486228 ; 11487756 ; 14759906 ; 26751714 ; 29222589 ; 47216990 ; 47515534 ; 47662513 ; 47885608 ; 47959976 ; 48110671 ; 48259460 ; 49698963 ; 49845980 ; 50070741 ; 50104404 ; 77174993 ; 85788343 ; 85788835 ; 90341225 ; 96099924 ; 103186824 ; 104303566 ; 108136182 ; 124749722 ; 124879806 ; 124879807 ; 124879808 ; 126407620 ; 128675645 ; 135026679 ; 135610891 ; 136367736 ; 137010568 ; 143156033 ; 170485711 ; 179150910 ; 198985300 ; 210274834 ; 210280466
ChEBI ID
CHEBI:64089
CAS Number
67469-78-7
TTD Drug ID
D0N2HF
Formula
C28H32F2N2O
Canonical SMILES
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKey
NAUWTFJOPJWYOT-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005973 GBR-12909 Unclear Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Emerging pharmacological strategies in the fight against cocaine addiction. Expert Opin Emerg Drugs. 2006 Mar;11(1):91-8.
2 Metabolism of vanoxerine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine, by human cytochrome P450 enzymes. Drug Metab Dispos. 2001 Sep;29(9):1216-20.
3 Absorption and disposition including enterohepatic circulation of (14C) roquinimex after oral administration to healthy volunteers

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