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UGT1A1-IN-1

CAT: 0804-HY-160250-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160250-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
UGT1A1-IN-1 (Compound 2) is a non-competitive inhibitor of UGT1A1. UGT1A1-IN-1 inhibits the 1-O-glucuronidation process mediated by UGT1A1 with an IC50 and a Ki value of 1.33 and 5.02 μM. UGT1A1-IN-1 can bind on UGT1A1 at the same ligand-binding site as Bilirubin. UGT1A1-IN-1 displays good reactivity in and human liver microsome (HLM). UGT1A1-IN-1 can serve as a fluorescent probe substrate for UGT1A1 or study bilirubin metabolism disorders[1].
CAS Number
2097024-37-6
UNSPSC
12352005
Target
UGT
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/ugt1a1-in-1.html
Concentration
10mM
Purity
99.27
Solubility
DMSO : 17.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1C2=CC=CC3=C2C(C(N1CCCC)=O)=CC=C3C4=CC=C(O)C=C4
Molecular Formula
C22H19NO3
Molecular Weight
345.39
References & Citations
[1]Lv X, et al. A Practical and High-Affinity Fluorescent Probe for Uridine Diphosphate Glucuronosyltransferase 1A1: A Good Surrogate for Bilirubin. J Med Chem. 2017 Dec 14;60 (23) :9664-9675.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ugt1A1-IN-1
CAS Number2097024-37-6
PubChem CID170453339
IUPAC Name2-butyl-6-(4-hydroxyphenyl)benzo[de]isoquinoline-1,3-dione
Molecular FormulaC22H19NO3
Molecular Weight345.4
XLogP4.7
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity540
SMILES
CCCCN1C(=O)C2=C3C(=C(C=C2)C4=CC=C(C=C4)O)C=CC=C3C1=O
InChI
InChI=1S/C22H19NO3/c1-2-3-13-23-21(25)18-6-4-5-17-16(14-7-9-15(24)10-8-14)11-12-19(20(17)18)22(23)26/h4-12,24H,2-3,13H2,1H3
InChIKey
JRXIYIQGSHSLMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ugt1A1-IN-1
CAS: 2097024-37-6
CID: 170453339
Formula: C22H19NO3
MW: 345.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.4
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass345.13649347
Monoisotopic Mass345.13649347
Topological Polar Surface Area57.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity540
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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