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CCR6 antagonist 1

CAT: 0931-T60145-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T60145-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
588674-64-0
Target
CCR
Related Pathways
GPCR/G Protein, Immunology/Inflammation, Microbiology/Virology
Purity
0.9989
Bioactivity
CCR6 antagonist 1, a chemical compound acting as a CCR6 antagonist, effectively inhibits the CCL20/CCR6 axis. Its utility lies in research focused on autoimmune-mediated inflammatory diseases, including inflammatory bowel diseases (IBDs) .
Smiles
Cc1c(oc2ccccc12)C(=O)Nc1ccc(cc1)C(F)(F)F
Molecular Formula
C17H12F3NO2
Molecular Weight
319.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CCR6 antagonist 1
CAS Number588674-64-0
PubChem CID4504520
IUPAC Name3-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
Molecular FormulaC17H12F3NO2
Molecular Weight319.28
XLogP4.7
Topological Polar Surface Area42.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity432
SMILES
CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3NO2/c1-10-13-4-2-3-5-14(13)23-15(10)16(22)21-12-8-6-11(7-9-12)17(18,19)20/h2-9H,1H3,(H,21,22)
InChIKey
VHAWUBMHTMNOJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CCR6 antagonist 1
CAS: 588674-64-0
CID: 4504520
Formula: C17H12F3NO2
MW: 319.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.28
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass319.08201311
Monoisotopic Mass319.08201311
Topological Polar Surface Area42.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity432
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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