Details of the Drug

General Information of Drug (ID: DM2ZYX9)

• Drug Name: Pradaxa
• Synonyms: Dabigatran etexilate mesylate; 872728-81-9; XETBXHPXHHOLOE-UHFFFAOYSA-N; CP0128; FT-0660872; ethyl 3-[(2-{[4-(hexyloxycarbonylamino-imino-methyl)-phenylamino]-methyl}-1-methyl-1h-benzimidazole-5-carbonyl)-pyridin-2-yl-amino]-propionate methanesulphonate; 1-methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide mesylate

Indication

Disease Entry	ICD 11	Status	REF
Stroke	8B20	Phase 3	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 723.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 17
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 11
• Chemical Identifiers:
  Formula: C35H45N7O8S
  IUPAC Name: ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
  Canonical SMILES: CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\\N.CS(=O)(=O)O
  InChI: InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
  InChIKey: XETBXHPXHHOLOE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11434065
  CAS Number: 872728-81-9
  TTD ID: D03BFU
  INTEDE ID: DR1875
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Carboxylesterase 1 (CES1)	DEB30C5	EST1_HUMAN	Substrate	[2]
Carboxylesterase 2 (CES2)	DETHCPD	EST2_HUMAN	Substrate	[2]

References

• [1] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [2] 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.