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Chemical structure of KRN2 bromide

GC31748

KRN2 bromide

Also known as 21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide

KRN2 (bromide) is a selective inhibitor of nuclear factor of activated T cells (NFAT5), with an IC50 of 0·1 μM

ChemicalCAS1390654-28-0MW524.38FormulaC27H23BrFNO4
CAS number
1390654-28-0
Molecular weight
524.38
Formula
C27H23BrFNO4
Solubility
DMSO ： ≥ 60 mg/mL (114·42 mM)
InChIKey
UMRLOOJWWLJVCD-UHFFFAOYSA-M
Catalogue number
GC31748
Brand
GLPBIO
Computed properties PubChem CID 71611938 · TPSA 40.8 Ų · H-bond donors 0 · H-bond acceptors 6
TPSA
40.8 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
34

SMILES COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CC6=CC=CC=C6F)OC.[Br-]

Computed descriptors from PubChem (CID 71611938), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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