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α-Glucosidase-IN-28

CAT: 0804-HY-149341Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149341Size:1 Each
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Description
α-Glucosidase-IN-28 (Compound 18) is a α-Glucosidase inhibitor (IC50: 0.62 μM, Ki: 3.93 μM) . α-Glucosidase-IN-28 binds to α-glucosidase at the original binding site (OBS), and forms multiple hydrophobic interactions with nearby amino acids. α-Glucosidase-IN-28 can be used for research of diabetes and related diseases[1].
CAS Number
2949513-10-2
UNSPSC
12352005
Target
Glycosidase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/α-glucosidase-in-28.html
Solubility
10 mM in DMSO
Smiles
OC(C1=CC=CC=C1O2)=C(C(C3=CC(Br)=C(OCCCC)C(Br)=C3)C4=C(O)C(C=CC=C5)=C5OC4=O)C2=O
Molecular Formula
C29H22Br2O7
Molecular Weight
642.29
References & Citations
[1]Phan TH, et al. Designing Potent -Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives. ACS Omega. 2023 Jul 11;8 (29) :26340-26350.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-[(3,5-Dibromo-4-butoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CAS Number2949513-10-2
PubChem CID168476114
IUPAC Name3-[(3,5-dibromo-4-butoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Molecular FormulaC29H22Br2O7
Molecular Weight642.3
XLogP6.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity908
SMILES
CCCCOC1=C(C=C(C=C1Br)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O)Br
InChI
InChI=1S/C29H22Br2O7/c1-2-3-12-36-27-18(30)13-15(14-19(27)31)22(23-25(32)16-8-4-6-10-20(16)37-28(23)34)24-26(33)17-9-5-7-11-21(17)38-29(24)35/h4-11,13-14,22,32-33H,2-3,12H2,1H3
InChIKey
CUURHTXOLVRPOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[(3,5-Dibromo-4-butoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CAS: 2949513-10-2
CID: 168476114
Formula: C29H22Br2O7
MW: 642.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.3
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass641.97118
Monoisotopic Mass639.97323
Topological Polar Surface Area102 Ų
Heavy Atom Count38
Formal Charge0
Complexity908
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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