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HCAIX/XII-IN-3

CAT: 0931-T61959-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61959-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2414629-94-8
Target
Others, Carbonic Anhydrase
Related Pathways
Metabolism, Others
Bioactivity
HCAIX/XII-IN-3 (compound 6q) is a potent, selective inhibitor of hCAIX and hCAXII, with K i values of >10000 nM for hCAI and hCAII, and 66.2 nM and 4.4 nM for hCAIX and hCAXII, respectively.
Smiles
CC=1C=2C(=CC(OCC=3N=C(ON3)C4=CC=C(C(F)(F)F)C=C4)=CC2)OC(=O)C1
Molecular Formula
C20H13F3N2O4
Molecular Weight
402.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

hCAIX/XII-IN-3
CAS Number2414629-94-8
PubChem CID164886609
IUPAC Name4-methyl-7-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
Molecular FormulaC20H13F3N2O4
Molecular Weight402.3
XLogP4.1
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity634
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=NOC(=N3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H13F3N2O4/c1-11-8-18(26)28-16-9-14(6-7-15(11)16)27-10-17-24-19(29-25-17)12-2-4-13(5-3-12)20(21,22)23/h2-9H,10H2,1H3
InChIKey
ILDYFPZCGVMURM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of hCAIX/XII-IN-3
CAS: 2414629-94-8
CID: 164886609
Formula: C20H13F3N2O4
MW: 402.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.3
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass402.08274139
Monoisotopic Mass402.08274139
Topological Polar Surface Area74.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity634
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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Alternative Products

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GTR19186556-01HCAIX/XII-IN-3
HY-156169HCAIX/XII-IN-7
HY-173394HCAIX/XII-IN-15
GTR19267129-01HCAIX/XII-IN-11
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HY-162063HCAIX/XII-IN-9
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