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Chemical structure of UGT1A1-IN-1

GC75702

UGT1A1-IN-1

Also known as 2-butyl-6-(4-hydroxyphenyl)benzo[de]isoquinoline-1,3-dione

UGT1A1-IN-1 (compound 2) is a non-competitive inhibitor of UGT1A1, which can inhibit the 1-O-glucuronidation process mediated by UGT1A1 with a Ki value of 5·02 μM

ChemicalCAS2097024-37-6MW345.39FormulaC22H19NO3
CAS number
2097024-37-6
Molecular weight
345.39
Formula
C22H19NO3
Solubility
DMSO： 17·5 mg/mL (50·67 mM; ultrasonic and warming and heat to 60°C)
InChIKey
JRXIYIQGSHSLMX-UHFFFAOYSA-N
Catalogue number
GC75702
Brand
GLPBIO
Computed properties PubChem CID 170453339 · XLogP 4.7 · TPSA 57.6 Ų · H-bond donors 1
XLogP
4.7
TPSA
57.6 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
26

SMILES CCCCN1C(=O)C2=C3C(=C(C=C2)C4=CC=C(C=C4)O)C=CC=C3C1=O

Computed descriptors from PubChem (CID 170453339), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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