Products for Research Use Only

J-113863

CAT: 0013-GTR19177207-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177207-03Size:5 mg
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Description
J-113863 is a potent and selective CCR1 antagonist with species-specific activity, showing high affinity for human CCR1 (IC50 0.9 nM) and mouse CCR1 (IC50 5.8 nM) . It also antagonizes human CCR3 but is much less active on the mouse ortholog, and is inactive against several other chemokine and inflammatory receptors. This profile makes it a valuable research tool for studying CCR1-mediated pathways in inflammation, autoimmunity, and fibrosis in both cellular and animal models.
CAS Number
353791-85-2
Product Name Alternative
Collagen, CCR1, CCR, CC chemokine receptor, CCR3, Chemotaxis, CD18, arthritis, anti-inflammatory, Inhibitor, inhibit, J 113863, J113863, J-113863, rheumatoid
Field of Research
Immunology & Inflammation, Infectious Disease & Virology, Pharmacology & Drug Discovery
Purity
95.11% (May vary between batches)
Solubility
DMSO:6.56 mg/mL (10.01 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.53 mM)
Smiles
[I-].CC[N+]1 (C\C2=C\CCCCCC2) CCC (CC1) NC (=O) C1c2cc (Cl) ccc2Oc2ccc (Cl) cc12
Molecular Formula
C30H37Cl2IN2O2
Molecular Weight
655.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

J-113863, trans-
CAS Number353791-85-2
PubChem CID6918496
IUPAC Name2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide iodide
Molecular FormulaC30H37Cl2IN2O2
Molecular Weight655.4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity755
SMILES
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5.[I-]
InChI
InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
InChIKey
FOAFBMYSXIGAOX-LQGGPMKRSA-N
Chemical Structure
2D Structure
2D structure of J-113863, trans-
CAS: 353791-85-2
CID: 6918496
Formula: C30H37Cl2IN2O2
MW: 655.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight655.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass654.12768
Monoisotopic Mass654.12768
Topological Polar Surface Area38.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes