GKT137831 50mg

CAT: 0628-A14433-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A14433-50Size:50 mg

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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 Number	1218942-37-0
PubChem CID	58496428
IUPAC Name	2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
Molecular Formula	C21H19ClN4O2
Molecular Weight	394.9
XLogP	3.2
Topological Polar Surface Area	55.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	732

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

CAS: 1218942-37-0

CID: 58496428

Formula: C21H19ClN4O2

MW: 394.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	394.9
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	394.1196536
Monoisotopic Mass	394.1196536
Topological Polar Surface Area	55.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	732
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GKT137831 50mg

Chemical Information

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