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HCAXII-IN-3

CAT: 0804-HY-147984Size: 1 EachDry Ice: NoHazardous: No
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Description
HCAXII-IN-3 (Compound 6o) is a selective human carbonic anhydrase XII (hCAXII) inhibitor with a Ki of 10.0 nM[1].
CAS Number
2417232-24-5
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-3.html
Solubility
10 mM in DMSO
Smiles
NS(=O)(C1=CC=C(C=C1)N2C=C(N=N2)CN3C=C(C4=CC=CC=C43)/C=C/C(C5=C(C=CC=C5)Br)=O)=O
Molecular Formula
C26H20BrN5O3S
Molecular Weight
562.44
References & Citations
[1]Singh P, et al. Synthesis and carbonic anhydrase inhibition studies of sulfonamide based indole-1,2,3-triazole chalcone hybrids. Bioorg Chem. 2020 Jun;99:103839.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

hCAXII-IN-3
CAS Number2417232-24-5
PubChem CID164517184
IUPAC Name4-[4-[[3-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
Molecular FormulaC26H20BrN5O3S
Molecular Weight562.4
XLogP4.1
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity904
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CN(N=N3)C4=CC=C(C=C4)S(=O)(=O)N)/C=C/C(=O)C5=CC=CC=C5Br
InChI
InChI=1S/C26H20BrN5O3S/c27-24-7-3-1-6-23(24)26(33)14-9-18-15-31(25-8-4-2-5-22(18)25)16-19-17-32(30-29-19)20-10-12-21(13-11-20)36(28,34)35/h1-15,17H,16H2,(H2,28,34,35)/b14-9+
InChIKey
SGXMKPRVRWHXBM-NTEUORMPSA-N
Chemical Structure
2D Structure
2D structure of hCAXII-IN-3
CAS: 2417232-24-5
CID: 164517184
Formula: C26H20BrN5O3S
MW: 562.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.4
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass561.04702
Monoisotopic Mass561.04702
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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