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ML339

CAT: 0013-GTR19166806-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166806-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML339 is a potent and selective CXCR6 antagonist with an IC50 of 140 nM. It demonstrates high selectivity, showing no activity against CXCR5 or CXCR4. This inhibitor is a valuable research tool for studying CXCR6-mediated functions in inflammation and cancer in both cellular and animal models.
CAS Number
2579689-83-9
Product Name Alternative
Prostate, Inhibitor, ML-339, ML 339, ML339, inhibit, cancer, 2080300-49-6, CXC chemokine receptors, CXCR, CXCR6
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Purity
99.46% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:4 mg/mL (7.97 mM) ; DMSO:125 mg/mL (249 mM)
Smiles
COc1cc (cc (OC) c1OC) C (=O) N[C@H]1C[C@@H]2CCC[C@H] (C1) N2CC (=O) Nc1ccccc1Cl
Molecular Formula
C26H32ClN3O5
Molecular Weight
502
Storage Conditions
-20°C
Notes
For research use only.

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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