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HCAXII-IN-3

CAT: 0931-T63973-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63973-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2417232-24-5
Target
Others, Carbonic Anhydrase
Related Pathways
Metabolism, Others
Bioactivity
HCAXII-IN-3 (Compound 6o) is a selective inhibitor of human carbonic anhydrase XII (hCAXII) with a Ki of 10.0 nM.
Smiles
C(N1C=2C(C(/C=C/C(=O)C3=C(Br)C=CC=C3)=C1)=CC=CC2)C4=CN(N=N4)C5=CC=C(S(N)(=O)=O)C=C5
Molecular Formula
C26H20BrN5O3S
Molecular Weight
562.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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