J-113863
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MedKoo CAT#: 574435

CAS#: 353791-85-2

Description: J-113863 is an inhibitor of CCR1 and CCR3.


Chemical Structure

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J-113863
CAS# 353791-85-2

Theoretical Analysis

MedKoo Cat#: 574435
Name: J-113863
CAS#: 353791-85-2
Chemical Formula: C60H74Cl4I2N4O4
Exact Mass: 1308.2554
Molecular Weight: 1310.88
Elemental Analysis: C, 54.98; H, 5.69; Cl, 10.82; I, 19.36; N, 4.27; O, 4.88

Price and Availability

Size Price Availability Quantity
5.0mg USD 345.0 2 Weeks
10.0mg USD 575.0 2 Weeks
25.0mg USD 1045.0 2 Weeks
50.0mg USD 1615.0 2 Weeks
100.0mg USD 2555.0 2 Weeks
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Synonym: J-113863, UCB-35625

IUPAC/Chemical Name: (1s,4s)-1-(((E)-cyclooct-1-en-1-yl)methyl)-4-(2,7-dichloro-9H-xanthene-9-carboxamido)-1-ethylpiperidin-1-ium iodide

InChi Key: UADIUMALIYGKHV-TVMVFDHZSA-N

InChi Code: InChI=1S/2C30H36Cl2N2O2.2HI/c2*1-2-34(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;;/h2*8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;2*1H/b2*21-8+;;/t2*24-,34+;;

SMILES Code: ClC1=CC=C(C2=C1)OC3=C(C2C(N[C@@H]4CC[N@@+](CC)(CC4)C/C5=C/CCCCCC5)=O)C=C(Cl)C=C3.ClC6=CC=C(C7=C6)OC8=C(C7C(N[C@H]9CC[N@+](CC)(CC9)C/C%10=C/CCCCCC%10)=O)C=C(Cl)C=C8.[I-].[I-]

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Preparing Stock Solutions

The following data is based on the product molecular weight 1310.88 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1) Naya et al (2001) Design, synthesis, and discovery of a novel CCR1 antagonist. J.Med.Chem. 44 1429 PMID: 11311066

2) Amat et al (2006) Pharmacological blockade of CCR1 ameliorates murine arthritis and alters cytokine networks in vivo. Br.J.Pharmacol. 149 666 PMID: 17016504