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Chemical structure of C 87

GC33826

C 87

Also known as 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one

C 87 is a novel small-molecule TNFα inhibitor; potently inhibits TNFα-induced cytotoxicity with an IC50 of 8·73 μM

ChemicalCAS332420-90-3MW502.93FormulaC24H15ClN6O3S
CAS number
332420-90-3
Molecular weight
502.93
Formula
C24H15ClN6O3S
Solubility
DMSO ： 9·33 mg/mL (18·55 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
HTEQQWJUYYUNQG-UHFFFAOYSA-N
Catalogue number
GC33826
Brand
GLPBIO
Computed properties PubChem CID 4016403 · XLogP 6.6 · TPSA 144 Ų · H-bond donors 1
XLogP
6.6
TPSA
144 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
35

SMILES C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=CC(=C(C=C5)Cl)[N+](=O)[O-]

Computed descriptors from PubChem (CID 4016403), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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