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I-SAP

CAT: 0931-T35586-02Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T35586-02Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133538-58-6
Target
Others, Prostaglandin Receptor
Related Pathways
Others, GPCR/G Protein, Immunology/Inflammation
Bioactivity
I-SAP is a high affinity TP receptor antagonist. At physiologic pH, I-SAP produces platelet shape change, but not aggregation, with an EC50 value of 9.7 nM. I-SAP binds to human platelets with the maximum binding obtained between pH 6.5 and pH 7.4. In washed human platelets, the Kd for I-SAP is 468 pM at pH 7.4 and 490 pM at pH 6.5.
Smiles
C(/C=C\CCCC(O)=O)[C@H]1[C@]2(C(C)(C)[C@](C2)(C[C@@H]1NS(=O)(=O)C3=CC=C(I)C=C3)[H])[H]
Molecular Formula
C22H30INO4S
Molecular Weight
531.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-(6,6-Dimethyl-3-(4-iodobenzenesulfonylamino)bicyclo(3.1.1.)hept-2-yl)-5-heptenoic acid

high affinity radiolabeled antagonist for platelet thromboxane A2-prostaglandin H2 receptors

CAS Number133538-58-6
PubChem CID6439355
IUPAC Name(E)-7-[3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Molecular FormulaC22H30INO4S
Molecular Weight531.4
XLogP5.1
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity707
SMILES
CC1(C2CC1C(C(C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=C/CCCC(=O)O)C
InChI
InChI=1S/C22H30INO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27,28)17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/b5-3+
InChIKey
SZNMERGTFJHNSM-HWKANZROSA-N
Chemical Structure
2D Structure
2D structure of 7-(6,6-Dimethyl-3-(4-iodobenzenesulfonylamino)bicyclo(3.1.1.)hept-2-yl)-5-heptenoic acid
CAS: 133538-58-6
CID: 6439355
Formula: C22H30INO4S
MW: 531.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.4
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass531.09403
Monoisotopic Mass531.09403
Topological Polar Surface Area91.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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