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CAY10595

CAT: 0931-T10691-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10691-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
916047-16-0
Target
Prostaglandin Receptor, GPCR
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Endocrinology/Hormones
Purity
>99.99%
Bioactivity
CAY10595 is an antagonist of the CRTh2 (DP2) receptor with a Ki of 10 nM.
Smiles
O=C1C2(C=3C(N1CC(O)=O)=CC=C(Cl)C3)C(=O)N(CC4=C(F)C=CC(Cl)=C4)C(=O)C2
Molecular Formula
C20H13Cl2FN2O5
Molecular Weight
451.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

{5-Chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl}acetic acid
CAS Number916047-16-0
PubChem CID15949395
IUPAC Name2-[5-chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
Molecular FormulaC20H13Cl2FN2O5
Molecular Weight451.2
XLogP2.4
Topological Polar Surface Area95
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity782
SMILES
C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)Cl)N(C2=O)CC(=O)O)CC4=C(C=CC(=C4)Cl)F
InChI
InChI=1S/C20H13Cl2FN2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)
InChIKey
IXKFWNVFUXXEFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of {5-Chloro-1'-[(5-chloro-2-fluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl}acetic acid
CAS: 916047-16-0
CID: 15949395
Formula: C20H13Cl2FN2O5
MW: 451.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.2
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass450.0185551
Monoisotopic Mass450.0185551
Topological Polar Surface Area95 Ų
Heavy Atom Count30
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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