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+;
| Molecular Formula | C30H37Cl2N2O2 |
| Molecular Weight | 528.533 |
| Charge | 1 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
| Molecular Formula | HI |
| Molecular Weight | 127.9124 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
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) |
0.9 nM [IC50] | ||
Target ID: P51677 Gene ID: 1232.0 Gene Symbol: CCR3 Target Organism: Homo sapiens (Human) |
0.58 nM [IC50] | ||
Target ID: P51681|||O14700|||O14708 Gene ID: 1234.0 Gene Symbol: CCR5 Target Organism: Homo sapiens (Human) |
5.8 null [pEC50] | ||
Target ID: P41597 Gene ID: 729230.0 Gene Symbol: CCR2 Target Organism: Homo sapiens (Human) |
6.5 null [pEC50] |
Conditions
| Condition | Modality | Targets | Highest Phase | Product |
|---|---|---|---|---|
| Primary | Unknown Approved UseUnknown |
|||
| Primary | Unknown Approved UseUnknown |
Sample Use Guides
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
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.
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 10:58:49 GMT 2023
by
admin
on
Sat Dec 16 10:58:49 GMT 2023
|
| Record UNII |
H942HGF14D
|
| Record Status |
Validated (UNII)
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| Record Version |
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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
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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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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PRIMARY |