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HCAXII-IN-4

CAT: 0804-HY-146252Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146252Size:1 Each
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Description
HCAXII-IN-4 (compound 5j) is a potent and selective CA XII inhibitor with an Ki value of 6.4 nM for human CA XII[1].
CAS Number
2414601-79-7
UNSPSC
12352005
Target
Carbonic Anhydrase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/hcaxii-in-4.html
Solubility
10 mM in DMSO
Smiles
O=C(NNC(NCC1=CC=C(OC)C=C1)=O)C2CCN(C(C3=CC=C(S(=O)(N)=O)C=C3)=O)CC2
Molecular Formula
C22H27N5O6S
Molecular Weight
489.54
References & Citations
[1]Moi D, et al. Appliance of the piperidinyl-hydrazidoureido linker to benzenesulfonamide compounds: Synthesis, in vitro and in silico evaluation of potent carbonic anhydrase II, IX and XII inhibitors. Bioorg Chem. 2020 May;98:103728.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CA II; CA XII

Chemical Information

hCAXII-IN-4
CAS Number2414601-79-7
PubChem CID164886605
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[1-(4-sulfamoylbenzoyl)piperidine-4-carbonyl]amino]urea
Molecular FormulaC22H27N5O6S
Molecular Weight489.5
XLogP0.5
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity808
SMILES
COC1=CC=C(C=C1)CNC(=O)NNC(=O)C2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C22H27N5O6S/c1-33-18-6-2-15(3-7-18)14-24-22(30)26-25-20(28)16-10-12-27(13-11-16)21(29)17-4-8-19(9-5-17)34(23,31)32/h2-9,16H,10-14H2,1H3,(H,25,28)(H2,23,31,32)(H2,24,26,30)
InChIKey
HLDZYOICRYRDJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hCAXII-IN-4
CAS: 2414601-79-7
CID: 164886605
Formula: C22H27N5O6S
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
XLogP30.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass489.16820477
Monoisotopic Mass489.16820477
Topological Polar Surface Area168 Ų
Heavy Atom Count34
Formal Charge0
Complexity808
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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