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Ziritaxestat

CAT: 0804-HY-101772-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101772-01Size:5 mg
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Description
Ziritaxestat (GLPG1690) is a first-in-class autotaxin (ATX) inhibitor, with an IC50 of 131 nM and a Ki of 15 nM[1].
CAS Number
1628260-79-6
Product Name Alternative
GLPG1690
UNSPSC
12352005
Hazard Statement
H315, H317, H318, H334, H335, H341, H361, H370, H413
Target
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/GLPG1690.html
Concentration
10mM
Purity
99.93
Solubility
DMSO : 41.67 mg/mL (ultrasonic)
Smiles
N#CC1=C(C2=CC=C(F)C=C2)N=C(N(C3=C(CC)N=C4C(C)=CC(N5CCN(CC(N6CC(O)C6)=O)CC5)=CN43)C)S1
Molecular Formula
C30H33FN8O2S
Molecular Weight
588.70
Precautions
H315, H317, H318, H334, H335, H341, H361, H370, H413
References & Citations
[1]Desroy N, et al. Discovery of 2-[[2-Ethyl-6-[4-[2- (3-hydroxyazetidin-1-yl) -2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4- (4-fluorophenyl) thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis. J Med Chem. 2017 May 11;60 (9) :3580-3590.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 3
Isoform
Autotaxin

Chemical Information

Ziritaxestat

Ziritaxestat is under investigation in clinical trial NCT03798366 (A Clinical Study to Test How Effective and Safe GLPG1690 is for Patients With Systemic Sclerosis).

CAS Number1628260-79-6
PubChem CID90420193
IUPAC Name2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
Molecular FormulaC30H33FN8O2S
Molecular Weight588.7
XLogP4.8
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity995
SMILES
CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F
InChI
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
InChIKey
REQQVBGILUTQNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ziritaxestat
CAS: 1628260-79-6
CID: 90420193
Formula: C30H33FN8O2S
MW: 588.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.7
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass588.24312166
Monoisotopic Mass588.24312166
Topological Polar Surface Area132 Ų
Heavy Atom Count42
Formal Charge0
Complexity995
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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