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ChemR23-IN-4

CAT: 0931-T63195-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63195-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2465085-23-6
Target
Others, Chemerin Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
ChemR23-IN-4 is a potent inhibitor of orally active ChemR23, capable of acting on human ChemR23 (IC50: 17 nM) .
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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