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Chemical structure of Zaurategrast ethyl ester sulfate

GC37962

Zaurategrast ethyl ester sulfate

Also known as ethyl (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

Zaurategrast ethyl ester sulfate (CDP323 sulfate), the ethyl ester prodrug of CT7758, is a α4β1/α4β7 integrin antagonist used for the treatment of inflammatory and autoimmune disorders

ChemicalCAS1214261-78-5MW647.54FormulaC28H29BrN4O3·1/2H2O4S
CAS number
1214261-78-5
Molecular weight
647.54
Formula
C28H29BrN4O3·1/2H2O4S
Solubility
Soluble in DMSO
InChIKey
YAMQWVIKICWIKQ-FTBISJDPSA-N
Catalogue number
GC37962
Brand
GLPBIO
Computed properties PubChem CID 78357911 · TPSA 176 Ų · H-bond donors 4 · H-bond acceptors 11
TPSA
176 Ų
H-bond donors
4
H-bond acceptors
11
Rotatable bonds
9
Heavy atoms
41

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

Computed descriptors from PubChem (CID 78357911), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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