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ZD-1611 50mg

CAT: 0628-A13151-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A13151-50Size:50 mg
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CAS Number
186497-38-1

Chemical Information

ZD-1611

an endothelin ET(A) receptor antagonist; structure in first source

CAS Number186497-38-1
PubChem CID9933752
IUPAC Name3-[4-[3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
Molecular FormulaC22H24N4O5S
Molecular Weight456.5
XLogP2.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity733
SMILES
CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)CC(C)(C)C(=O)O
InChI
InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)
InChIKey
CDBNTQYPMBJKQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ZD-1611
CAS: 186497-38-1
CID: 9933752
Formula: C22H24N4O5S
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass456.14674105
Monoisotopic Mass456.14674105
Topological Polar Surface Area140 Ų
Heavy Atom Count32
Formal Charge0
Complexity733
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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