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GPR4 antagonist 1 (Standard)

CAT: 0804-HY-101536RSize: 1 EachDry Ice: NoHazardous: No
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Description
GPR4 antagonist 1 (Standard) is the analytical standard of GPR4 antagonist 1. This product is intended for research and analytical applications. GPR4 antagonist 1 is a GPR4 antagonist, with an IC50 of 189 nM.
CAS Number
1197879-16-5
Target
GPR4; Reference Standards
Related Pathways
GPCR/G Protein; Others
Field of Research
Inflammation/Immunology; Cancer
Smiles
CC1=C2C(N(CC3=CC=C(/C=C/CN4CCN(C(C)C)CC4)C=C3)C(CC)=N2)=NC(C)=C1
Molecular Formula
C27H37N5
Molecular Weight
431.62
References & Citations
[1]ARYL SULFONOHYDRAZIDES. US 20090291942 A1.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

GPR4 antagonist 1
CAS Number1197879-16-5
PubChem CID57970302
IUPAC Name2-ethyl-5,7-dimethyl-3-[[4-[(E)-3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
Molecular FormulaC27H37N5
Molecular Weight431.6
XLogP5
Topological Polar Surface Area37.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity591
SMILES
CCC1=NC2=C(N1CC3=CC=C(C=C3)/C=C/CN4CCN(CC4)C(C)C)N=C(C=C2C)C
InChI
InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
InChIKey
UAMIBPKKKLTAKG-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of GPR4 antagonist 1
CAS: 1197879-16-5
CID: 57970302
Formula: C27H37N5
MW: 431.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.6
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass431.30489620
Monoisotopic Mass431.30489620
Topological Polar Surface Area37.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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