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Chemical structure of Zaurategrast ethyl ester

GC37961

Zaurategrast ethyl ester

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

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

ChemicalCAS455264-30-9MW549.46FormulaC28H29BrN4O3
CAS number
455264-30-9
Molecular weight
549.46
Formula
C28H29BrN4O3
Solubility
DMSO： 150 mg/mL (273·00 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
QCYAXXZCQKMTMO-QFIPXVFZSA-N
Catalogue number
GC37961
Brand
GLPBIO
Computed properties PubChem CID 23394557 · XLogP 6.1 · TPSA 93.2 Ų · H-bond donors 2
XLogP
6.1
TPSA
93.2 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
36

SMILES CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br

Computed descriptors from PubChem (CID 23394557), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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