Details
Stereochemistry | ACHIRAL |
Molecular Formula | C30H37Cl2N2O2.I |
Molecular Weight | 655.437 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 2 / 2 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[I-].CC[N@@+]2(CC1=CCCCCCC1)CC[C@@H](CC2)NC(=O)C3C4=C(OC5=C3C=C(Cl)C=C5)C=CC(Cl)=C4
InChI
InChIKey=FOAFBMYSXIGAOX-KEKKVSGZSA-N
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+;/t24-,34+;
J 113863 is a potent and high selective CKR-1 (CCR1) and CKR-3 (CCR3) chemokine receptor antagonist, which is also behaved as a full agonist of CCR2 and as a very partial agonist of CCR5. This compound was investigated for the treatment of multiple sclerosis and rheumatoid arthritis, but the status of these studies are not known.
Originator
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
---|---|---|---|
Target ID: P32246 Gene ID: 1230.0 Gene Symbol: CCR1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/11311066 |
0.9 nM [IC50] | ||
Target ID: P51677 Gene ID: 1232.0 Gene Symbol: CCR3 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/11311066 |
0.58 nM [IC50] | ||
Target ID: P51681|||O14700|||O14708 Gene ID: 1234.0 Gene Symbol: CCR5 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27895119 |
5.8 null [pEC50] | ||
Target ID: P41597 Gene ID: 729230.0 Gene Symbol: CCR2 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27895119 |
6.5 null [pEC50] |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
---|---|---|---|---|
Primary | Unknown Approved UseUnknown |
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Primary | Unknown Approved UseUnknown |
Sample Use Guides
In Vivo Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/17016504
Swiss mice : J-113863 was given by i.p. injection at 3 or 10 mg kg−1, in a volume of 10 ml kg−1
Route of Administration:
Intraperitoneal
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/17016504
J113863 behaved as a full agonist of CCR2 and as a very partial agonist of CCR5. These results were obtained from the following experiments: L1.2 cells expressing CCR5 were co-stimulated with 50µM J113863 and increasing concentrations of CCL4. Cells stably expressing apoaequorin and CCR2 or CCR5 were stimulated with CCL2 , CCL4, UCB35625 or J113863), and luminescence was recorded for 30 s.
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342807-83-4
Created by
admin on Sat Dec 16 10:58:49 GMT 2023 , Edited by admin on Sat Dec 16 10:58:49 GMT 2023
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H942HGF14D
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202796-41-6
Created by
admin on Sat Dec 16 10:58:49 GMT 2023 , Edited by admin on Sat Dec 16 10:58:49 GMT 2023
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SUBSTANCE RECORD