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IDOR-1117-2520

CAT: 0931-T86705-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T86705-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2737274-49-4
Target
CCR
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Microbiology/Virology
Bioactivity
IDOR-1117-2520 is a highly potent and selective antagonist of CCR6, effectively impeding CCL20-mediated calcium flow with an IC50 of 63 nM and inhibiting β-arrestin recruitment to human CCR6 with an IC50 of 30 nM in cells expressing recombinant human CCR6. This compound is suitable for researching autoimmune diseases [1].
Smiles
[C@](O)([C@]1(C)CN(C)C1)(C=2C=C(C=NC2)C=3N=C(C(C)(C)O)ON3)C4=CC=C(C(C)C)C=C4
Molecular Formula
C25H32N4O3
Molecular Weight
436.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-2-(3-(5-((1,3-dimethylazetidin-3-yl)(hydroxy)(4-isopropylphenyl)methyl)pyridin-3-yl)-1,2,4-oxadiazol-5-yl)propan-2-ol
CAS Number2737274-49-4
PubChem CID157025977
IUPAC Name2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
Molecular FormulaC25H32N4O3
Molecular Weight436.5
XLogP2.7
Topological Polar Surface Area95.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity645
SMILES
CC(C)C1=CC=C(C=C1)[C@](C2=CN=CC(=C2)C3=NOC(=N3)C(C)(C)O)(C4(CN(C4)C)C)O
InChI
InChI=1S/C25H32N4O3/c1-16(2)17-7-9-19(10-8-17)25(31,24(5)14-29(6)15-24)20-11-18(12-26-13-20)21-27-22(32-28-21)23(3,4)30/h7-13,16,30-31H,14-15H2,1-6H3/t25-/m0/s1
InChIKey
RLAQKDLLSLGHQO-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of (R)-2-(3-(5-((1,3-dimethylazetidin-3-yl)(hydroxy)(4-isopropylphenyl)methyl)pyridin-3-yl)-1,2,4-oxadiazol-5-yl)propan-2-ol
CAS: 2737274-49-4
CID: 157025977
Formula: C25H32N4O3
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass436.24744090
Monoisotopic Mass436.24744090
Topological Polar Surface Area95.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity645
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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