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Edonentan hydrate

CAT: 0931-T86338-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86338-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
264609-13-4
Target
Endothelin Receptor
Related Pathways
GPCR/G Protein
Bioactivity
Edonentan (BMS 207940) hydrate effectively blocks the endothelin A (ETA) receptor as a potent and selective antagonist, featuring a K i of 10 pM. It exhibits complete (100%) oral bioavailability in rats [1].
Smiles
C(N(C(CC(C)(C)C)=O)C)C1=C(C=CC(=C1)C2=NC=CO2)C3=C(S(NC=4C(C)=C(C)ON4)(=O)=O)C=CC=C3.O
Molecular Formula
C28H34N4O6S
Molecular Weight
554.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Edonentan

Edonentan anhydrous is a small molecule drug. The usage of the INN stem '-entan' in the name indicates that Edonentan anhydrous is a endothelin receptor antagonist. Edonentan anhydrous has a monoisotopic molecular weight of 536.21 Da.

CAS Number264609-13-4
PubChem CID156690
IUPAC NameN-[[2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N,3,3-trimethylbutanamide
Molecular FormulaC28H32N4O5S
Molecular Weight536.6
XLogP4.6
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity904
SMILES
CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)CC(C)(C)C)C
InChI
InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
InChIKey
ORJRYNKVKJAJPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Edonentan
CAS: 264609-13-4
CID: 156690
Formula: C28H32N4O5S
MW: 536.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass536.20934131
Monoisotopic Mass536.20934131
Topological Polar Surface Area127 Ų
Heavy Atom Count38
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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