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ALR1/2-IN-1

CAT: 0804-HY-147977Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147977Size:1 Each
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Description
ALR1/2-IN-1 (Compound 6e) is an aldehyde reductase (ALR1) and aldose reductase (ALR2) inhibitor with IC50 values of 3.26 μM and 3.06 μM against ALR1 and ALR2, respectively. ALR1/2-IN-1 shows anticancer activity[1].
CAS Number
2419233-57-9
UNSPSC
12352005
Target
Aldose Reductase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/alr1-2-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=CC=CC=C1OC)CSC2=NN=C(C3=CC=CC=C3NS(=O)(C)=O)O2
Molecular Formula
C18H18N4O5S2
Molecular Weight
434.49
References & Citations
[1]Javid N, et al. Exploiting oxadiazole-sulfonamide hybrids as new structural leads to combat diabetic complications via aldose reductase inhibition. Bioorg Chem. 2020 Jun;99:103852.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Alr1/2-IN-1
CAS Number2419233-57-9
PubChem CID164517179
IUPAC Name2-[[5-[2-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
Molecular FormulaC18H18N4O5S2
Molecular Weight434.5
XLogP2.1
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity645
SMILES
COC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)C3=CC=CC=C3NS(=O)(=O)C
InChI
InChI=1S/C18H18N4O5S2/c1-26-15-10-6-5-9-14(15)19-16(23)11-28-18-21-20-17(27-18)12-7-3-4-8-13(12)22-29(2,24)25/h3-10,22H,11H2,1-2H3,(H,19,23)
InChIKey
SABLIYKDKUFIDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alr1/2-IN-1
CAS: 2419233-57-9
CID: 164517179
Formula: C18H18N4O5S2
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass434.07186203
Monoisotopic Mass434.07186203
Topological Polar Surface Area157 Ų
Heavy Atom Count29
Formal Charge0
Complexity645
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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