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AKR1C3-IN-15

CAT: 0804-HY-173453Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-173453Size:1 Each
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Description
AKR1C3-IN-15 (compound 30) is a potent and selective AKR1C3 inhibitor with an IC50 of 5 nM. AKR1C3-IN-15 enhances Sorafenib -induced ROS generation, promoted apoptosis, and restored sorafenib sensitivity in HCC models both in vitro and in vivo[1].
CAS Number
3059671-44-9
UNSPSC
12352005
Target
Aldose Reductase; Apoptosis
Related Pathways
Apoptosis; Metabolic Enzyme/Protease
Field of Research
Cancer
Smiles
O=C(C1=CC2=C(C=C(C=C2)F)OC1)N(CC3=CC=C(C=C3)C(O)=O)C
Molecular Formula
C19H16FNO4
Molecular Weight
341.33
References & Citations
[1]Xing S, et al. Discovery of Highly Potent AKR1C3 Inhibitors Treating Sorafenib-Resistant Hepatocellular Carcinoma. J Med Chem. 2025 Apr 10;68 (7) :7367-7389.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]benzoic acid
CAS Number3059671-44-9
PubChem CID177823025
IUPAC Name4-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]benzoic acid
Molecular FormulaC19H16FNO4
Molecular Weight341.3
XLogP2.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity542
SMILES
CN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC3=C(C=C(C=C3)F)OC2
InChI
InChI=1S/C19H16FNO4/c1-21(10-12-2-4-13(5-3-12)19(23)24)18(22)15-8-14-6-7-16(20)9-17(14)25-11-15/h2-9H,10-11H2,1H3,(H,23,24)
InChIKey
OQIUBBLCWUHZFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[(7-fluoro-2H-chromene-3-carbonyl)-methylamino]methyl]benzoic acid
CAS: 3059671-44-9
CID: 177823025
Formula: C19H16FNO4
MW: 341.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.3
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass341.10633615
Monoisotopic Mass341.10633615
Topological Polar Surface Area66.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity542
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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