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KB-5492 (free base)

CAT: 0804-HY-47228-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-47228-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KB-5492 free base is a potent and selective inhibitor of sigma receptor, inhibits specific [3H]1,3-di (2-tolyl) guanidine (DTG) binding to the sigma receptor with an IC50 of 3.15 μM. KB-5492 free base is an anti-ulcer agent[1][2].
CAS Number
113594-64-2
UNSPSC
12352005
Target
Sigma Receptor
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/kb-5492-free-base.html
Purity
99.02
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(OC1=CC=C(OC)C=C1)CN2CCN(CC3=CC(OC)=C(OC)C(OC)=C3)CC2
Molecular Formula
C23H30N2O6
Molecular Weight
430.49
References & Citations
[1]Harada Y, et, al. Receptor binding profiles of KB-5492, a novel anti-ulcer agent, at sigma receptors in guinea-pig brain. Eur J Pharmacol. 1994 May 2; 256 (3) : 321-8.|[2]Morimoto Y, et, al. Effects of KB-5492, a new anti-ulcer agent, on ethanol- and acidified aspirin-induced gastric mucosal damage in vivo and in vitro. Jpn J Pharmacol. 1994 Jan; 64 (1) : 41-7.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

KB-5492 free base
CAS Number113594-64-2
PubChem CID131083
IUPAC Name(4-methoxyphenyl) 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
Molecular FormulaC23H30N2O6
Molecular Weight430.5
XLogP2.9
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity520
SMILES
COC1=CC=C(C=C1)OC(=O)CN2CCN(CC2)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C23H30N2O6/c1-27-18-5-7-19(8-6-18)31-22(26)16-25-11-9-24(10-12-25)15-17-13-20(28-2)23(30-4)21(14-17)29-3/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKey
RVYZAZTXLLAVGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KB-5492 free base
CAS: 113594-64-2
CID: 131083
Formula: C23H30N2O6
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass430.21038668
Monoisotopic Mass430.21038668
Topological Polar Surface Area69.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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