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CCR2 antagonist 4

CAT: 0804-HY-108323-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-108323-01Size:5 mg
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Description
CCR2 antagonist 4 (Teijin compound 1) is a potent and specific CCR2 antagonist, with IC50s of 180 nM for CCR2b. CCR2 antagonist 4 potently inhibits MCP-1-induced chemotaxis with an IC50 of 24 nM[1].
CAS Number
226226-39-7
Product Name Alternative
Teijin compound 1
UNSPSC
12352005
Target
CCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Teijin_compound_1.html
Purity
99.89
Solubility
DMSO : ≥ 50 mg/mL
Smiles
O=C(NCC(N[C@H]1CN(CC2=CC=C(Cl)C=C2)CC1)=O)C3=CC=CC(C(F)(F)F)=C3
Molecular Formula
C21H21ClF3N3O2
Molecular Weight
439.86
References & Citations
[1]Moree WJ, et al. Potent antagonists of the CCR2b receptor. Part 3: SAR of the (R) -3-aminopyrrolidine series. Bioorg Med Chem Lett. 2008 Mar 15;18 (6) :1869-73.|[2]Hall SE, et al. Elucidation of binding sites of dual antagonists in the human chemokine receptors CCR2 and CCR5. Mol Pharmacol. 2009 Jun;75 (6) :1325-36.|[3]Calin M, et al. VCAM-1 directed target-sensitive liposomes carrying CCR2 antagonists bind to activated endothelium and reduce adhesion and transmigration of monocytes. Eur J Pharm Biopharm. 2015 Jan;89:18-29.
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
CCR2
Citation 01
FASEB J. 2023 Aug;37 (8) :e23039.|Nat Immunol. 2025 Mar;26 (3) :391-403.|Stem Cell Res Ther. 2022 Jun 11;13 (1) :247.|Immunity. 2025 Aug 12:S1074-7613 (25) 00314-0.|University of Wisconsin. 2025.

Chemical Information

CCR2 antagonist 4
CAS Number226226-39-7
PubChem CID44453327
IUPAC NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.9
XLogP3.8
Topological Polar Surface Area61.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity597
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m1/s1
InChIKey
BAOQJSULMWXFRK-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of CCR2 antagonist 4
CAS: 226226-39-7
CID: 44453327
Formula: C21H21ClF3N3O2
MW: 439.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.9
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass439.1274391
Monoisotopic Mass439.1274391
Topological Polar Surface Area61.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity597
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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