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S07-2005 (racemic)

CAT: 0804-HY-150649Size: 1 EachDry Ice: NoHazardous: No
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Description
S07-2005 racemic is a potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitor with an IC50 value of 0.13 μM and 0.75 μM for AKR1C3 and AKR1C4, respectively. S07-2005 racemic has potential as a chemotherapeutic potentiator for cancer agent resistance[1].
CAS Number
1826337-40-9
UNSPSC
12352005
Target
17β-HSD
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/s07-2005-racemic.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(C)OC(CN(C)C(C2COC3=C(C=C(OCC)C=C3)C2)=O)=C1)O
Molecular Formula
C20H23NO6
Molecular Weight
373.40
References & Citations
[1]Siyu He, et al. Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance. ACS Med. Chem. Lett. Jun 2022.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

S07-2005 (racemic)
CAS Number1826337-40-9
PubChem CID119222427
IUPAC Name5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
Molecular FormulaC20H23NO6
Molecular Weight373.4
XLogP2.3
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity541
SMILES
CCOC1=CC2=C(C=C1)OCC(C2)C(=O)N(C)CC3=CC(=C(O3)C)C(=O)O
InChI
InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)
InChIKey
HTYBIMSPDCMSCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S07-2005 (racemic)
CAS: 1826337-40-9
CID: 119222427
Formula: C20H23NO6
MW: 373.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass373.15253745
Monoisotopic Mass373.15253745
Topological Polar Surface Area89.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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