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Gpr35 modulator 1

CAT: 0013-GTR19239643-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239643-02Size:50 mg
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Description
Compound 1-18 is a potent small molecule GPR35 modulator, exhibiting an IC50 of ≤100 nM in human GPR35-expressing HEK293 cells. This tool compound is suitable for in vitro pharmacological characterization and target validation studies of GPR35 in metabolic and inflammatory research fields.
CAS Number
2994189-01-2
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
O=C (NC1=CC=C (OCC2=CC=C (F) C=C2Cl) C=C1) C3=COC4=CC (=C (F) C=C43) C5=NN=NN5
Molecular Formula
C23H14ClF2N5O3
Molecular Weight
481.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gpr35 modulator 1
CAS Number2994189-01-2
PubChem CID169234936
IUPAC NameN-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
Molecular FormulaC23H14ClF2N5O3
Molecular Weight481.8
XLogP4.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity704
SMILES
C1=CC(=CC=C1NC(=O)C2=COC3=CC(=C(C=C32)F)C4=NNN=N4)OCC5=C(C=C(C=C5)F)Cl
InChI
InChI=1S/C23H14ClF2N5O3/c24-19-7-13(25)2-1-12(19)10-33-15-5-3-14(4-6-15)27-23(32)18-11-34-21-9-17(20(26)8-16(18)21)22-28-30-31-29-22/h1-9,11H,10H2,(H,27,32)(H,28,29,30,31)
InChIKey
BUIIYTVENYEFJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gpr35 modulator 1
CAS: 2994189-01-2
CID: 169234936
Formula: C23H14ClF2N5O3
MW: 481.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.8
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass481.0753233
Monoisotopic Mass481.0753233
Topological Polar Surface Area106 Ų
Heavy Atom Count34
Formal Charge0
Complexity704
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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