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

General Information of Drug (ID: DR1875)
Drug Name
Dabigatran
Synonyms
Dabigatran etexilate meslate; Pradaxa; Dabigatran etexilate methanesulfonate; FT-0660872; XETBXHPXHHOLOE-UHFFFAOYSA-N; 593282-20-3; BCP06644; BIBR 1048MS; BIBR-1048; CP0128; ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1h-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate methanesulphonate
Indication Cerebral stroke [ICD11: 8B11] Approved []
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 723.8 Topological Polar Surface Area 217
Heavy Atom Count 51 Rotatable Bond Count 17
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
72960092
CAS Number
872728-81-9
TTD Drug ID
D03BFU
Formula
C35H45N7O8S
Canonical SMILES
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
InChI
1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19+/m1/s1
InChIKey
XETBXHPXHHOLOE-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
Anisodine Metabolite M8 DM014782 N. A. Unclear 1 [5]
Anisodine Metabolite M8 DM014782 N. A. Unclear - Unclear 1 [6]
Dabigatran Acylglucuronide DM014782
71315159
Unclear 1 [5]
Dabigatran Acylglucuronide DM014782
71315159
Unclear - Unclear 1 [6]
Dabigatran M400 DM003777
141348660
Unclear 1 [7]
Dabigatran metabolite M324 DM003779
69624070
Unclear 1 [7]
Dabigatran metabolite M355 DM003773
146675101
Unclear 1 [7]
Dabigatran metabolite M486(1) DM003770 N. A. Unclear 1 [7]
Dabigatran metabolite M488 DM003785 N. A. Unclear 1 [7]
Dabigatran metabolite M648 DM003781 N. A. Unclear 1 [7]
Dabigatran M354 DM006132
144920619
Unclear 2 [7]
Dabigatran M369 DM006134
156028097
Unclear 2 [7]
Dabigatran metabolite M1 DM003778 N. A. Unclear 2 [7]
Dabigatran metabolite M500(1) DM003780 N. A. Unclear 2 [7]
Dabigatran metabolite M531 DM003776 N. A. Unclear 2 [7]
Dabigatran metabolite M636 DM003782 N. A. Unclear 2 [7]
Dabigatran metabolite M690 DM003784 N. A. Unclear 2 [7]
Dabigatran metaboliteM486(2) DM003783 N. A. Unclear 2 [7]
Dabigatran M325 DM006135
156596423
Unclear 3 [7]
Dabigatran M396 DM006133
146675109
Unclear 3 [7]
⏷ Show the Full List of 20  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012829 Dabigatran Dabigatran metabolite M486(1) Unclear Unclear [7]
MR012832 Dabigatran Dabigatran metabolite M355 Unclear Unclear [7]
MR012837 Dabigatran Dabigatran M400 Unclear Unclear [7]
MR012838 Dabigatran Dabigatran metabolite M1 Unclear Unclear [7]
MR012839 Dabigatran Dabigatran metabolite M324 Unclear Unclear [7]
MR012841 Dabigatran Dabigatran metabolite M648 Unclear Unclear [7]
MR012845 Dabigatran Dabigatran metabolite M488 Unclear Unclear [7]
MR012846 Dabigatran Dabigatran Acylglucuronide Unclear UGT1A9 ... [5]
MR012840 Dabigatran metabolite M324 Dabigatran metabolite M500(1) Unclear Unclear [7]
MR012833 Dabigatran metabolite M355 Dabigatran M369 Unclear Unclear [7]
MR012834 Dabigatran metabolite M355 Dabigatran M354 Unclear Unclear [7]
MR012836 Dabigatran metabolite M355 Dabigatran metabolite M531 Unclear Unclear [7]
MR012830 Dabigatran metabolite M486(1) Dabigatran M369 Unclear Unclear [7]
MR012842 Dabigatran metabolite M648 Dabigatran metabolite M636 Unclear Unclear [7]
MR012843 Dabigatran metabolite M648 Dabigatran metaboliteM486(2) Unclear Unclear [7]
MR012844 Dabigatran metabolite M648 Dabigatran metabolite M690 Unclear Unclear [7]
MR012835 Dabigatran M354 Dabigatran M396 Unclear Unclear [7]
MR012831 Dabigatran M369 Dabigatran M325 Unclear Unclear [7]
⏷ Show the Full List of 18 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[1]
Carboxylesterase 1 (CES1) DME0054 Homo sapiens
EST1_HUMAN
3.1.1.1
[2]
Carboxylesterase 2 (CES2) DME0057 Homo sapiens
EST2_HUMAN
3.1.1.1
[1]
Carboxylesterase 2 (CES2) DME0057 Homo sapiens
EST2_HUMAN
3.1.1.1
[2]
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [3]
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[4]
⏷ Show the Full List of 6  DME(s)
References
1 Conventional liquid chromatography/triple quadrupole mass spectrometry based metabolite identification and semi-quantitative estimation approach in the investigation of in vitro dabigatran etexilate metabolism. Anal Bioanal Chem. 2013 Feb;405(5):1695-704.
2 Carboxylesterase-2 plays a critical role in dabigatran etexilate active metabolite formation
3 The Potentially Significant Role of CYP3A-Mediated Oxidative Metabolism of Dabigatran Etexilate and Its Intermediate Metabolites in Drug-Drug Interaction Assessments Using Microdose Dabigatran Etexilate
4 A Comprehensive Whole-Body Physiologically Based Pharmacokinetic Model of Dabigatran Etexilate, Dabigatran and Dabigatran Glucuronide in Healthy Adults and Renally Impaired Patients
5 #N/A
6 Dabigatran Acylglucuronide, the Major Metabolite of Dabigatran, Shows a Weaker Anticoagulant Effect than Dabigatran
7 The metabolism and disposition of the oral direct thrombin inhibitor, dabigatran, in humans

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.