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

General Information of Drug (ID: DR0769)
Drug Name
Org-33062
Synonyms
Gepirona; Gepirona [Spanish]; Gepirone; Gepirone ER; Gepirone [INN]; Gepironum; Gepironum [Latin]; JW5Y7B8Z18; MJ 13805; MJ 13805-1; MJ-13805; Travivo; Variza; gepiron ER; 2,6-Piperidinedione, 4,4-dimethyl-1-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-; 4,4-Dimethyl-1-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)piperidine-2,6-dione; 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione; 83928-76-1; AC1L1IK6; AC1Q6F8Q; AK115965; Ariza; BMY 13805; BMY-13805; CHEMBL284092; UNII-JW5Y7B8Z18
Indication Cocaine addiction [ICD11: 6C45] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 359.5 Topological Polar Surface Area 69.6
Heavy Atom Count 26 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
55191
PubChem SID
8184005 ; 14925895 ; 34719099 ; 50065289 ; 50546442 ; 57313721 ; 85209821 ; 93309635 ; 103209962 ; 103918678 ; 104306915 ; 117592171 ; 126420462 ; 126661237 ; 129051833 ; 134223129 ; 135049417 ; 137008711 ; 142141652 ; 152063945 ; 163414346 ; 163797830 ; 175265394 ; 179151277 ; 184826777 ; 203355971 ; 223401822 ; 223541940 ; 226458228 ; 242075674 ; 249825745 ; 250216027 ; 252061880 ; 252426868
ChEBI ID
CHEBI:135990
CAS Number
83928-76-1
TTD Drug ID
D0R5GS
Formula
C19H29N5O2
Canonical SMILES
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C
InChI
1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
InChIKey
QOIGKGMMAGJZNZ-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
2-OH-gepirone DM002776 N. A. Unclear 1 [3]
3-Hydroxygepirone DM002774
9842584
Unclear 1 [3]
5-OH-gepirone DM002775
10270833
Unclear 1 [3]
PF-00734200 metabolite M3 DM000702
88747
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001842 Org-33062 1-Pyrimidinylpiperazine Unclear CYP3A4 [3]
MR001843 Org-33062 3'-OH-gepirone Unclear CYP3A4 ... [3]
MR001844 Org-33062 5-OH-gepirone Unclear CYP3A4 ... [3]
MR001845 Org-33062 2-OH-gepirone Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00000189) Gepirone vs Placebo in Treatment of Cocaine Dependence - 3.
2 Metabolism of the newest antidepressants: comparisons with related predecessors. IDrugs. 2004 Feb;7(2):143-50.
3 Human cytochromes mediating gepirone biotransformation at low substrate concentrations. Biopharm Drug Dispos. 2003 Mar;24(2):87-94.

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