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ML339

CAT: 0804-HY-122197-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-122197-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML339 is a selective CXCR6 antagonist with an IC50 of 140 nM. ML339 antagonizes β-arrestin recruitment and cAMP signaling pathway of human CXCR6 receptor induced by CXCL16, with IC50 of 0.3 μM and 1.4 μM, respectively. ML339 shows weaker activity against the recruitment of β-arrestin in mouse CXCR6 receptors, with an IC50 of 18 μM. ML339 has no inhibitory effect on CXCR5, CXCR4, CXCR6 and apelin receptor (APJ), with IC50 >79 μM. ML339 has the potential to promote the development of prostate cancer research[1][2].
CAS Number
2579689-83-9
UNSPSC
12352005
Target
Apelin Receptor (APJ) ; Arrestin; CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ml339.html
Purity
99.88
Solubility
DMSO : 75 mg/mL (ultrasonic)
Smiles
O=C(C1=CC(OC)=C(C(OC)=C1)OC)N[C@@H]2C[C@@H](CCC[C@H]3C2)N3CC(NC4=CC=CC=C4Cl)=O
Molecular Formula
C26H32ClN3O5
Molecular Weight
502.00
References & Citations
[1]Paul M Hershberger, et al. Probing the CXCR6/CXCL16 Axis: Targeting Prevention of Prostate Cancer Metastasis.|[2]Peddibhotla S, et al. Discovery of small molecule antagonists of chemokine receptor CXCR6 that arrest tumor growth in SK-HEP-1 mouse xenografts as a model of hepatocellular carcinoma. Bioorg Med Chem Lett. 2020 Feb 15;30 (4) :126899.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CXCR6

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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