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Darusentan

CAT: 0804-HY-15404-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15404-07Size:100 mg
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Description
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[1]. Darusentan competes for radiolabeled endothelin binding in rat aortic vascular smooth muscle cells (RAVSMs) membranes with single-site kinetics, exhibiting a Ki of 13 nM[2].
CAS Number
171714-84-4
Product Name Alternative
Lu-135252
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Endothelin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease; Endocrinology
Assay Protocol
https://www.medchemexpress.com/darusentan.html
Purity
98.67
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
COC1=NC(O[C@H](C(O)=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)=NC(OC)=C1
Molecular Formula
C22H22N2O6
Molecular Weight
410.42
Precautions
H302, H315, H319, H335
References & Citations
[1]Liang F, et al. Darusentan is a potent inhibitor of endothelin signaling and function in both large and small arteries. Can J Physiol Pharmacol. 2010 Aug;88 (8) :840-9.|[2]Frank Enseleit, et al. Darusentan, a selective endothelin A receptor antagonist, for the oral treatment of resistant hypertension. Ther Adv Cardiovasc Dis. 2010 Aug;4 (4) :231-40.|[3]H H Dao, et al. Norepinephrine-induced aortic hyperplasia and extracellular matrix deposition are endothelin-dependent. J Hypertens. 2001 Nov;19 (11) :1965-73.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 3
Isoform
ETA

Chemical Information

Darusentan

Darusentan is a selective endothelin ETA receptor antagonist. It is being evaluated as a treatment for congestive heart failure and hypertension.

CAS Number171714-84-4
PubChem CID177236
IUPAC Name(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
Molecular FormulaC22H22N2O6
Molecular Weight410.4
XLogP3.6
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity506
SMILES
COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
InChI
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKey
FEJVSJIALLTFRP-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Darusentan
CAS: 171714-84-4
CID: 177236
Formula: C22H22N2O6
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass410.14778643
Monoisotopic Mass410.14778643
Topological Polar Surface Area100 Ų
Heavy Atom Count30
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A21280-25Darusentan 25mg
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