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GKT137831 1g

CAT: 0628-A14433-1000Size: 1000 mgDry Ice: NoHazardous: No
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CAS Number
1218942-37-0

Chemical Information

2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo(4,3-C)pyridine-3,6(2H,5H)-dione

Setanaxib is an orally bioavailable inhibitor of the nicotinamide adenine dinucleotide phosphate (NADPH) oxidases (NOX) 1 and 4, with potential anti-inflammatory, anti-fibrotic and antineoplastic activities. Upon oral administration, setanaxib targets, binds to and inhibits the activity of NOX1 and NOX4. This inhibits NOX1- and NOX4- mediated signal transduction pathways, thereby reducing inflammation and fibrosis. By targeting NOX4-overexpressing cancer-associated fibroblasts (CAFs) in the tumor microenvironment (TME), setanaxib may also inhibit myofibroblastic activation and enhance both the penetration of tumor-infiltrating lymphocytes (TILs) and antitumor T-cell immune responses. The NOX enzymes NOX1 and NOX4 primarily produce reactive oxygen species (ROS), which plays important roles in cellular signaling processes that regulate cell proliferation, differentiation and migration, and inflammation and fibrosis.

CAS Number1218942-37-0
PubChem CID58496428
IUPAC Name2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
Molecular FormulaC21H19ClN4O2
Molecular Weight394.9
XLogP3.2
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity732
SMILES
CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
InChIKey
RGYQPQARIQKJKH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo(4,3-C)pyridine-3,6(2H,5H)-dione
CAS: 1218942-37-0
CID: 58496428
Formula: C21H19ClN4O2
MW: 394.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.9
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass394.1196536
Monoisotopic Mass394.1196536
Topological Polar Surface Area55.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity732
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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