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

General Information of Drug (ID: DR2442)
Drug Name
BCP-13538
Synonyms
Carbetapentane (citrate); Carbetapentane citrate; Carbetapentane citrate [NF]; Carbetapentane citrate salt; Carbetapentone citrate; Ethanol, 2-(2-(die; Loucarbate; Pentoxiverine citrate; Pentoxyverine citrate; Toclase; Toclase citrate; 2-(2(Diethylamino)ethoxy)ethyl 1-phenyl-cyclopentanecarboxylate citrate (1:1); 2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate dihydrogen citrate; 2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate citrate; 23142-01-0; 4SH0MFJ5HJ; EINECS 245-449-5; UNII-4SH0MFJ5HJ
Indication Bronchitis [ICD11: CA20] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 525.6 Topological Polar Surface Area 171
Heavy Atom Count 37 Rotatable Bond Count 16
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
90010
ChEBI ID
CHEBI:31352
CAS Number
77-23-6
TTD Drug ID
D09VBC
Formula
C26H39NO10
Canonical SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
InChIKey
AKJDEXBCRLOVTH-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
BCP-13538 Metabolite 1 DM003389 N. A. Hydrolysis - Hydrolysis 1 [3]
BCP-13538 Metabolite 4 DM003385 N. A. Hydrolysis - Hydrolysis 1 [3]
BCP-13538 Metabolite 5 DM003386 N. A. Hydrolysis - Hydrolysis 2 [3]
BCP-13538 Metabolite 6 DM003387 N. A. Hydrolysis - Hydrolysis 2 [3]
BCP-13538 Metabolite 7 DM003388 N. A. Multi-steps Reaction - Hydrolyzationn; Acetylation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003828 BCP-13538 BCP-13538 Metabolite 4 Hydrolysis - Hydrolysis Unclear [3]
MR003832 BCP-13538 BCP-13538 Metabolite 1 Hydrolysis - Hydrolysis Unclear [3]
MR003829 BCP-13538 Metabolite 4 BCP-13538 Metabolite 5 Hydrolysis - Hydrolysis Unclear [3]
MR003830 BCP-13538 Metabolite 4 BCP-13538 Metabolite 6 Hydrolysis - Hydrolysis Unclear [3]
MR003831 BCP-13538 Metabolite 4 BCP-13538 Metabolite 7 Multi-steps Reaction - Hydrolyzationn; Acetylation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1384 Bacteroides vulgatus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1402 Clostridium botulinum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1444 Odoribacter splanchnicus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1470 Victivallis vadensis Not Available Not Available [2]
⏷ Show the Full List of 7  DME(s)
References
1 ClinicalTrials.gov (NCT02183649) Tolerability and Potential ECG Effects After a Single Oral Dose of Pentoxyverine Citrate in Healthy Male and Female Volunteers
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
3 Characterization of pentoxyverine metabolites in urine using GC/MS after intoxication with Silomat cough drops

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