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Chemical structure of GPR84 antagonist 2

GC69187

GPR84 antagonist 2

Also known as sodium bis(4-chlorobenzo[b][1]benzothiepin-6-yl) phosphate

GPR84 antagonist 2 (compound 33) is an orally effective, selective GPR84 antagonist (IC50=8·95 nM)· It has demonstrated greater potency in calcium mobilization assays and inhibits the chemotaxis of neutrophils and macrophages upon activation of GPR84· GPR84 antagonist 2 has potential for research into ulcerative colitis

ChemicalCAS2244269-74-5MW605.42FormulaC28H16Cl2NaO4PS2
CAS number
2244269-74-5
Molecular weight
605.42
Formula
C28H16Cl2NaO4PS2
Solubility
DMSO ： 125 mg/mL (206·47 mM; Need ultrasonic)
InChIKey
JFIDCMUEKCPJLL-UHFFFAOYSA-M
Catalogue number
GC69187
Brand
GLPBIO
Computed properties PubChem CID 153309767 · TPSA 109 Ų · H-bond donors 0 · H-bond acceptors 6
TPSA
109 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
38

SMILES C1=CC=C2C(=C1)C(=CC3=C(S2)C=CC=C3Cl)OP(=O)([O-])OC4=CC5=C(C=CC=C5Cl)SC6=CC=CC=C64.[Na+]

Computed descriptors from PubChem (CID 153309767), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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