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Chemical structure of Edoxaban M4

GC65956

Edoxaban M4

Also known as (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid

Edoxaban M4, an active metabolite of Edoxaban, shows reproducible, but concentration-dependent matrix effects· Edoxaban (DU-176) is a selective, potent and orally active factor Xa (FXa) inhibitor

ChemicalCAS834919-19-6MW520.99FormulaC22H25ClN6O5S
CAS number
834919-19-6
Molecular weight
520.99
Formula
C22H25ClN6O5S
Solubility
DMSO : 25 mg/mL (47·99 mM; ultrasonic and warming and heat to 60°C)
InChIKey
QPYMJNYAASVNAP-CORIIIEPSA-N
Catalogue number
GC65956
Brand
GLPBIO
Computed properties PubChem CID 59676899 · XLogP -0.8 · TPSA 182 Ų · H-bond donors 4
XLogP
-0.8
TPSA
182 Ų
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
5
Heavy atoms
35

SMILES CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)O

Computed descriptors from PubChem (CID 59676899), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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