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ML339

CAT: 0957-E5984-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E5984-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2579689-83-9
Target
CXCR
Applications
GPCR & G Protein
Molecular Formula
C26H32ClN3O5
Additionnal Information
ML339 is a potent and selective antagonist of CXCR6. ML339 antagonizes CXCL16-induced β-arrestin recruitment and cAMP signaling through the human CXCR6 receptor with IC50 values of 0.3 and 1.4 μM, respectively. ML339 shows no inhibitory activity against CXCR5, CXCR4, and CCR6. ML339 can be used as a potential agent for prostate cancer research.

Chemical Information

N-((1R,3s,5S)-9-(2-((2-chlorophenyl)amino)-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl)-3,4,5-trimethoxybenzamide
CAS Number2579689-83-9
PubChem CID71768224
IUPAC NameN-[(1S,5R)-9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide
Molecular FormulaC26H32ClN3O5
Molecular Weight502.0
XLogP4.2
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity699
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC2C[C@H]3CCC[C@@H](C2)N3CC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C26H32ClN3O5/c1-33-22-11-16(12-23(34-2)25(22)35-3)26(32)28-17-13-18-7-6-8-19(14-17)30(18)15-24(31)29-21-10-5-4-9-20(21)27/h4-5,9-12,17-19H,6-8,13-15H2,1-3H3,(H,28,32)(H,29,31)/t17?,18-,19+
InChIKey
SSPYAPRDKNCABY-YQQQUEKLSA-N
Chemical Structure
2D Structure
2D structure of N-((1R,3s,5S)-9-(2-((2-chlorophenyl)amino)-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl)-3,4,5-trimethoxybenzamide
CAS: 2579689-83-9
CID: 71768224
Formula: C26H32ClN3O5
MW: 502.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.0
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass501.2030488
Monoisotopic Mass501.2030488
Topological Polar Surface Area89.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity699
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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