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AKR1C3-IN-1

CAT: 0931-T7406-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T7406-01Size:1 mL - 10 mM (in DMSO)
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
327092-81-9
Target
Dehydrogenase, NADPH
Related Pathways
Metabolism
Purity
0.9802
Bioactivity
AKR1C3-IN-1 is a potent and selective inhibitor of AKR1C3 (IC50 of 13 nM) .
Smiles
OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Molecular Formula
C16H15NO4S
Molecular Weight
317.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CAS Number327092-81-9
PubChem CID712934
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
Molecular FormulaC16H15NO4S
Molecular Weight317.4
XLogP2.1
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity513
SMILES
C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKey
ZGVIUMKHTXKKOX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid
CAS: 327092-81-9
CID: 712934
Formula: C16H15NO4S
MW: 317.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.4
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass317.07217913
Monoisotopic Mass317.07217913
Topological Polar Surface Area83.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity513
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

CatalogName
BA7088-50AKR1C3-IN-1
A13019-50AKR1C3-IN-1 50mg
A13019-25AKR1C3-IN-1 25mg
A13019-5AKR1C3-IN-1 5mg
A13019-100AKR1C3-IN-1 100mg
A13019-10AKR1C3-IN-1 10mg
A13019-200AKR1C3-IN-1 200mg
enz-1131AKR1C3

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