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ChemR23-IN-4

CAT: 0013-GTR19185467-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185467-01Size:25 mg
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Description
ChemR23-IN-4 is a potent, cell-permeable small molecule antagonist of human ChemR23 with an IC50 of 17 nM. It is a valuable research tool for studying the role of ChemR23 in inflammation and metabolism in both cellular assays and animal models.
CAS Number
2465085-23-6
Field of Research
Pharmacology & Drug Discovery
Smiles
C (O) (=O) C1=C2C (OC (N ([C@H] (C) C3=CC=C (C=C3) C4=C (C=CC=C4) C=5NN=NN5) CCCC) =N2) =CC=C1
Molecular Formula
C27H26N6O3
Molecular Weight
482.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ChemR23-IN-4
CAS Number2465085-23-6
PubChem CID162671930
IUPAC Name2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazole-4-carboxylic acid
Molecular FormulaC27H26N6O3
Molecular Weight482.5
XLogP5.7
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity720
SMILES
CCCCN(C1=NC2=C(C=CC=C2O1)C(=O)O)[C@H](C)C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C27H26N6O3/c1-3-4-16-33(27-28-24-22(26(34)35)10-7-11-23(24)36-27)17(2)18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15,17H,3-4,16H2,1-2H3,(H,34,35)(H,29,30,31,32)/t17-/m1/s1
InChIKey
LHUWOECVTIEYFV-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of ChemR23-IN-4
CAS: 2465085-23-6
CID: 162671930
Formula: C27H26N6O3
MW: 482.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.5
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass482.20663871
Monoisotopic Mass482.20663871
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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