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KRN2 50mg

CAT: 0628-A20282-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20282-50Size:50 mg
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CAS Number
248260-75-5

Chemical Information

13-[(2-Fluorophenyl)methyl]-5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium chloride

KRN2 is a selective inhibitor of nuclear factor of activated T cells (NFAT5), with an IC50 of 100 nM. KRN2 has potential to treat NFAT5-mediated Chronic Arthritis.

CAS Number248260-75-5
PubChem CID134814485
IUPAC Name21-[(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 chloride
Molecular FormulaC27H23ClFNO4
Molecular Weight479.9
Topological Polar Surface Area40.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity681
SMILES
COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CC6=CC=CC=C6F)OC.[Cl-]
InChI
InChI=1S/C27H23FNO4.ClH/c1-30-23-8-7-18-20(11-17-5-3-4-6-22(17)28)26-19-13-25-24(32-15-33-25)12-16(19)9-10-29(26)14-21(18)27(23)31-2;/h3-8,12-14H,9-11,15H2,1-2H3;1H/q+1;/p-1
InChIKey
RPHFGOXVJGNJJH-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 13-[(2-Fluorophenyl)methyl]-5,6-dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium chloride
CAS: 248260-75-5
CID: 134814485
Formula: C27H23ClFNO4
MW: 479.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass479.1299641
Monoisotopic Mass479.1299641
Topological Polar Surface Area40.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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