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Chemical structure of Dabigatran ethyl ester hydrochloride

GC35802

Dabigatran ethyl ester hydrochloride

Also known as ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

Dabigatran ethyl ester hydrochloride is a potent inhibitor of ribosyldihydronicotinamide dehydrogenase (NQO2) with an IC50 value of 0·8 μM and a thrombin inhibitor

ChemicalCAS211914-50-0MW536.03FormulaC27H30ClN7O3
CAS number
211914-50-0
Molecular weight
536.03
Formula
C27H30ClN7O3
Solubility
DMSO: ≥ 50 mg/mL (93·28 mM); Water: 5 mg/mL (9·33 mM)
InChIKey
FHWBKCGBULSVFO-UHFFFAOYSA-N
Catalogue number
GC35802
Brand
GLPBIO
Computed properties PubChem CID 18412337 · TPSA 139 Ų · H-bond donors 4 · H-bond acceptors 7
TPSA
139 Ų
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
11
Heavy atoms
38

SMILES CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.Cl

Computed descriptors from PubChem (CID 18412337), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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