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Zaurategrast ethyl ester sulfate

CAT: 0013-GTR19204558-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204558-01Size:25 mg
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Description
Zaurategrast ethyl ester sulfate is a small molecule antagonist of the α4β1 and α4β7 integrins. It has been investigated in preclinical research for inflammatory and autoimmune conditions, showing utility in both in vitro adhesion assays and in vivo models of diseases like multiple sclerosis and inflammatory bowel disease.
CAS Number
1214261-78-5
Field of Research
Signal Transduction
Smiles
OS (O) (=O) =O.CCOC (=O) [C@H] (Cc1ccc (Nc2nccc3ccncc23) cc1) NC1=C (Br) C (=O) C11CCCCC1
Molecular Formula
C56H60Br2N8O10S
Molecular Weight
1197.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Zaurategrast ethyl ester sulfate
CAS Number1214261-78-5
PubChem CID78357911
IUPAC Nameethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate;sulfuric acid
Molecular FormulaC28H31BrN4O7S
Molecular Weight647.5
Topological Polar Surface Area176
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity916
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br.OS(=O)(=O)O
InChI
InChI=1S/C28H29BrN4O3.H2O4S/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26;1-5(2,3)4/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32);(H2,1,2,3,4)/t22-;/m0./s1
InChIKey
YAMQWVIKICWIKQ-FTBISJDPSA-N
Chemical Structure
2D Structure
2D structure of Zaurategrast ethyl ester sulfate
CAS: 1214261-78-5
CID: 78357911
Formula: C28H31BrN4O7S
MW: 647.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass646.10968
Monoisotopic Mass646.10968
Topological Polar Surface Area176 Ų
Heavy Atom Count41
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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