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Chemical structure of Darusentan

GC35811

Darusentan

Also known as (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid

Darusentan (Lu-135252) is a selective endothelin receptor A (ET-A) receptor antagonist, which binds with a Ki of 1·4 nM to the ET-A receptor and a Ki of 184 nM to ET-B receptor, respectively with a 100-fold selectivity for ETA rather than ETB receptors

ChemicalCAS171714-84-4MW410.42FormulaC22H22N2O6
CAS number
171714-84-4
Molecular weight
410.42
Formula
C22H22N2O6
Solubility
DMSO： ≥ 125 mg/mL (304·57 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
FEJVSJIALLTFRP-LJQANCHMSA-N
Catalogue number
GC35811
Brand
GLPBIO
Computed properties PubChem CID 177236 · XLogP 3.6 · TPSA 100 Ų · H-bond donors 1
XLogP
3.6
TPSA
100 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
9
Heavy atoms
30

SMILES COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC

Computed descriptors from PubChem (CID 177236), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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