Introduction：Basic information about CAS 327092-81-9|AKR1C3-IN-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | AKR1C3-IN-1 |
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| CAS Number | 327092-81-9 | Molecular Weight | 317.36000 |
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| Density | / | Boiling Point | / |
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| Molecular Formula | C16H15NO4S | Melting Point | / |
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| MSDS | / | Flash Point | / |
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Names
| Name | 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid |
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| Synonym | More Synonyms |
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AKR1C3-IN-1 BiologicalActivity
| Description | AKR1C3-IN-1 is a potent, highly selective inhibitor of AKR1C3, with an IC50 of 13 nM. |
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| Related Catalog | Signaling Pathways >>Others >>OthersResearch Areas >>Others |
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| Target | IC50: 13 nM (AKR1C3)[1] |
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| In Vitro | AKR1C3-IN-1 shows less potent activities with 20.3±3.8 μM against AKR1C1 and >30 μM against AKR1C2 and AKR1C4. AKR1C3-IN-1 inhibits AKR1C3 activity (inhibiting PR-104H formation) with an IC50 of 0.027±0.002 μM[1]. |
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| Kinase Assay | A competitive fluorescence assay is used to measure AKR1C enzyme activity, where a nonfluorescent ketone probe (probe 5) selective for the AKR1C enzyme isoforms is reduced to a fluorescent alcohol in the presence of AKR1C enzyme and NADPH. Briefly, purified protein (2 μg/mL AKR1C1, 1 μg/mL AKR1C2, 2 μg/mL AKR1C3, and 5 μg/mL AKR1C4) are incubated with 40 μM probe 5, AKR1C3-IN-1, and 50 μM NADPH in an assay buffer of 10 mM MOPS (pH=7.2), 130 mM NaCl, 1 mM DTT, and 0.01% Triton-X-100 for 1 h at 37°C. The reaction is stopped by addition of 35 mM NaOH, and fluorescence is read in a SpectraMax M2 microplate reader at excitation/emission wavelengths of 420/510 nM. The compounds and known AKR1C3 inhibitors (flufenamic acid, indomethacin, naproxen, meclofenamic acid, S(+)-ibuprofen and flurbiprofen) are tested at multiple concentrations between 0.1 nM and 100 μM in 2% DMSO to generate AKR1C enzyme inhibition data. Compound IC50 values are calculated by fitting the inhibition data to a four-parameter logistic sigmoidal dose-response curve using Prism 5.02. |
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| References | [1]. Jamieson SM, et al. 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase AKR1C3. J Med Chem. 2012 Sep 13;55(17):7746-58. |
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Chemical & Physical Properties
| Molecular Formula | C16H15NO4S |
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| Molecular Weight | 317.36000 |
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| Exact Mass | 317.07200 |
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| PSA | 83.06000 |
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| LogP | 3.15050 |
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| InChIKey | ZGVIUMKHTXKKOX-UHFFFAOYSA-N |
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| SMILES | O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 |
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| Storage condition | 2-8℃ |
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Safety Information
Customs
| HS Code | 2933499090 |
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| Summary | 2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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Synonyms
| 3-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)benzoic acid |
| 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid |
| 3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid |
| AKR1C3-IN-1 |
