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HCAXII-IN-5

CAT: 0804-HY-146256Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146256Size:1 Each
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Description
HCAXII-IN-5 (compound 6o) is a potent and selective hCAXII inhibitor with Ki values of >10000, >10000, 286.1, 1.0 nM for hCAI, hCAII, hCAIX and hCAXII, respectively[1].
CAS Number
2414629-92-6
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-5.html
Solubility
10 mM in DMSO
Smiles
O=C1C=C(C)C2=C(O1)C=C(OCC3=NOC(C4=CC=C(C(C)(C)C)C=C4)=N3)C=C2
Molecular Formula
C23H22N2O4
Molecular Weight
390.43
References & Citations
[1]Thacker PS, et al. Design, synthesis and biological evaluation of coumarin linked 1,2,4-oxadiazoles as selective carbonic anhydrase IX and XII inhibitors. Bioorg Chem. 2020 May;98:103739.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CA II

Chemical Information

hCAXII-IN-5
CAS Number2414629-92-6
PubChem CID164886607
IUPAC Name7-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-4-methylchromen-2-one
Molecular FormulaC23H22N2O4
Molecular Weight390.4
XLogP4.9
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity621
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=NOC(=N3)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C23H22N2O4/c1-14-11-21(26)28-19-12-17(9-10-18(14)19)27-13-20-24-22(29-25-20)15-5-7-16(8-6-15)23(2,3)4/h5-12H,13H2,1-4H3
InChIKey
DFGYRSAGPYIEPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hCAXII-IN-5
CAS: 2414629-92-6
CID: 164886607
Formula: C23H22N2O4
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass390.15795719
Monoisotopic Mass390.15795719
Topological Polar Surface Area74.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity621
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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