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GJG057

CAT: 0804-HY-168498-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-168498-02Size:10 mg
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Description
GJG057 is a selective, orally active inhibitor for leukotriene C4 synthase (LTC4S) with an IC50 of 44 nM. GJG057 exhibits anti-inflammatory activity in mouse skin inflammation model and mouse asthma model[1].
CAS Number
2761767-18-2
UNSPSC
12352005
Target
Glutathione S-transferase
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Inflammation/Immunology
Purity
98.82
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C1CCCC2(N1C3=CC=C(C(F)=C3)F)CCN(C4=NC=NC(OCC(F)(F)F)=C4)CC2
Molecular Formula
C21H21F5N4O2
Molecular Weight
456.41
References & Citations
[1]Thoma G, et al., Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase. J Med Chem. 2025 Feb 27;68 (4) :4721-4742.
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

CID 162778515
CAS Number2761767-18-2
PubChem CID162778515
IUPAC Name1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
Molecular FormulaC21H21F5N4O2
Molecular Weight456.4
XLogP4.1
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity659
SMILES
C1CC(=O)N(C2(C1)CCN(CC2)C3=CC(=NC=N3)OCC(F)(F)F)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
InChIKey
AQDBIXQGLAUSIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 162778515
CAS: 2761767-18-2
CID: 162778515
Formula: C21H21F5N4O2
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass456.15846674
Monoisotopic Mass456.15846674
Topological Polar Surface Area58.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity659
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

Alternative Products

CatalogName
T205247-01GJG057

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