CAXII-IN-4
CAXII-IN-4 is a human carbonic anhydrase XII (hCA XII) inhibitor with Ki values of 4.9, 3079, 62.5 and 58.4 nM against hCA XII, hCA I, hCA II and hCA IX, respectively, showing high selectivity toward tumor-associated hCA XII. CAXII-IN-4 binds to the active site of hCA XII via a classic sulfamide binding mode, coordinates with Zn2+, forms a hydrogen bond with Ser133, and stabilizes the enzyme complex to reduce structural deviation. CAXII-IN-4 possesses both lipophilicity and polarity, and is predicted to have superior membrane permeability and oral absorbability. CAXII-IN-4 can be used in studies related to tumor-associated carbonic anhydrase inhibition.
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- Formule: C17H13BrN2O3S
- Masse moléculaire:405.27
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Stockage:
Please store the product under the recommended conditions in the Certificate of Analysis.
To place orders, for customer services and technical support, please contact: MedChemExpress USA
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Activité biologique
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Chemical Information
- Pureté et documentation
- Références
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Help & FAQs
Activité biologique
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hCA IX 4.9 nM (Ki) |
hCA I 3079 nM (Ki) |
hCA II 62.5 nM (Ki) |
hCA IX 58.4 nM (Ki) |
CAXII-IN-4 (15j) (0.01-10 mM; 15 min) potently and selectively inhibits the tumor-associated human carbonic anhydrase XII isoform, with a Ki value of 4.9 nM, while exhibiting much weaker activity against hCA I, hCA II and hCA IX[1].
CAXII-IN-4 has predictable physicochemical properties, which indicate its favorable membrane permeability and potential for oral absorption compared with related compounds and the reference inhibitor acetazolamide[1].
CAXII-IN-4 binds to the active site of hCA XII via classic Zn2+ coordination and an additional hydrogen bond with Ser133, forming a stable and selective binding conformation[1].
CAXII-IN-4 forms a stable complex with hCA XII, which is evidenced by reduced structural fluctuations (lower RMSD) and persistent active site interactions during 50 ns molecular dynamics simulations[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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Masse moléculaire 405.27
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Formule C17H13BrN2O3S
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SMILES
O=S(C1=CC=C(C(/C=C/C2=CNC3=C2C=CC(Br)=C3)=O)C=C1)(N)=O
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Livraison
Room temperature in continental US; may vary elsewhere.
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Stockage
Please store the product under the recommended conditions in the Certificate of Analysis.
Pureté et documentation
Références
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
CAXII-IN-4 Related Classifications
HY-187173 Related Classifications
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