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

General Information of Drug (ID: DR5460)
Drug Name
Varenicline
Synonyms CP 526555; Champix (TN); Chantix (TN); Varenicline (INN); 7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine; 7,8,9,10-tetrahydro-6h-6,10-methanoazepino[4,5-g]quinoxaline
Indication Nicotine dependence [ICD11: 6C4A] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 211.26 Topological Polar Surface Area 37.8
Heavy Atom Count 16 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
170361
CAS Number
249296-44-4
TTD Drug ID
D0LM4A
Formula
C13H13N3
Canonical SMILES
C1C2CNCC1C3=CC4=NC=CN=C4C=C23
InChI
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
InChIKey
JQSHBVHOMNKWFT-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
Hydroxyvarenicline DM015550
9877932
Unclear - Unclear 1 [2]
N-formylvarenicline DM016061
29980534
Conjugation - N-formyl conjugation 1 [2]
N-glucosyl varenicline DM015978
20760304
Unclear - Unclear 1 [2]
Putative lactam DM016118
46783236
Unclear - Unclear 1 [2]
Varenicline N-carbamoyl glucuronide DM016546
121235318
Conjugation - N-carbamoyl glucosidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008845 Varenicline N-glucosyl varenicline Unclear - Unclear Unclear [2]
MR008846 Varenicline Varenicline N-carbamoyl glucuronide Conjugation - N-carbamoyl glucosidation UGT2B7 [2]
MR008847 Varenicline N-formylvarenicline Conjugation - N-formyl conjugation Unclear [2]
MR008848 Varenicline Hydroxyvarenicline Unclear - Unclear Unclear [2]
MR008849 Varenicline Putative lactam Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5459).
2 Metabolism and disposition of varenicline, a selective alpha4beta2 acetylcholine receptor partial agonist, in vivo and in vitro

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