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Nebentan

CAT: 0013-GTR19191671-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191671-01Size:5 mg
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Description
Nebentan (YM598) is a potent, orally active, and selective non-peptide ETA receptor antagonist derived from Bosentan. It exhibits high affinity for the human ETA receptor (Ki=0.697 nM) and has demonstrated research utility in vivo for studying conditions like cor pulmonale and myocardial infarction progression.
CAS Number
403604-85-3
Field of Research
Pharmacology & Drug Discovery
Smiles
COc1ccccc1Oc1c (NS (=O) (=O) \C=C\c2ccccc2) nc (nc1OC) -c1ncccn1
Molecular Formula
C24H21N5O5S
Molecular Weight
491.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nebentan

Nebentan is a small molecule drug. The usage of the INN stem '-entan' in the name indicates that Nebentan is a endothelin receptor antagonist. Nebentan has a monoisotopic molecular weight of 491.13 Da.

CAS Number403604-85-3
PubChem CID9957262
IUPAC Name(E)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
Molecular FormulaC24H21N5O5S
Molecular Weight491.5
XLogP3.3
Topological Polar Surface Area134
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity767
SMILES
COC1=CC=CC=C1OC2=C(N=C(N=C2OC)C3=NC=CC=N3)NS(=O)(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+
InChIKey
LONWRQOYFPYMQD-DTQAZKPQSA-N
Chemical Structure
2D Structure
2D structure of Nebentan
CAS: 403604-85-3
CID: 9957262
Formula: C24H21N5O5S
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass491.12633996
Monoisotopic Mass491.12633996
Topological Polar Surface Area134 Ų
Heavy Atom Count35
Formal Charge0
Complexity767
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T36007-01Nebentan
578048Nebentan potassium
HY-106994A-01Nebentan (potassium)

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