Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C36H35N3O4 |
| Molecular Weight | 573.6808 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
CCCCN1C(CN(CC2=CC3=C(OCO3)C=C2)CC4=CC5=C(OCO5)C=C4)=C(N=C1C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChIKey=ITACCRHKSPSKKL-UHFFFAOYSA-N
InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
| Molecular Formula | C36H35N3O4 |
| Molecular Weight | 573.6808 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
DescriptionSources: https://www.ncbi.nlm.nih.gov/pubmed/18753409Curator's Comment: description was created based on several sources, including
https://google.com/patents/WO2002049993A3 | https://www.google.com/patents/WO2003084524A1 | https://google.com/patents/WO2011091366A2
Sources: https://www.ncbi.nlm.nih.gov/pubmed/18753409
Curator's Comment: description was created based on several sources, including
https://google.com/patents/WO2002049993A3 | https://www.google.com/patents/WO2003084524A1 | https://google.com/patents/WO2011091366A2
NDT 9513727 is small molecule, orally bioavailable, selective, and potent inverse agonist of the human C5aR. NDT 9513727 inhibited C5a-stimulated responses, including guanosine 5’-3-O-(thio)triphosphate binding, Ca2+ mobilization, oxidative burst, degranulation, cell surface CD11b expression and chemotaxis in various cell types. NDT 9513727 has been shown to effectively inhibit C5a-induced neutropenia in gerbil and cynomolgus macaque in vivo. These results suggest that NDT 9513727 is a promising candidate for the treatment of human inflammatory diseases.
Originator
Approval Year
Targets
| Primary Target | Pharmacology | Condition | Potency |
|---|---|---|---|
Target ID: CHEMBL2373 Sources: https://www.ncbi.nlm.nih.gov/pubmed/18753409 |
11.6 nM [IC50] |
Conditions
| Condition | Modality | Targets | Highest Phase | Product |
|---|---|---|---|---|
| Primary | Unknown Approved UseUnknown |
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| Primary | Unknown Approved UseUnknown |
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Sources: https://google.com/patents/WO2002049993A3 |
Primary | Unknown Approved UseUnknown |
Sample Use Guides
In Vivo Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/18753409
NDT 9513727 activity was evaluated in C5a-Induced Neutropenia in Cynomolgus Macaque. Two males and two females weighing 3 to 4 kg were used in each experiment, except in the 75 mg/kg study (two males, one female). Animals were given ad libitum access to water during the experiments, but no food was provided during the period of 8 h before to approximately 5 h after drug administration. NDT 9513727 was suspended in 0.5% methylcellulose/0.1% triacetin in water and stirred overnight in the dark before administration. Drug solution or vehicle was administered at doses 5, 25 and 75 mg/kg by nasogastric gavage in a volume of 10 ml/kg body weight.
Route of Administration:
Oral
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/18753409
U937 cells were incubated with varying concentrations of NDT 9513727, ranging from 0.1 nM to 4 mkM, for 1 h before the addition of 0.3 nM hC5a (an EC50 concentration). The fluorescence response, upon the subsequent addition of the EC50 concentration of hC5a, was then monitored using an FLIPR.
| Substance Class |
Chemical
Created
by
admin
on
Edited
Tue Apr 01 21:44:10 GMT 2025
by
admin
on
Tue Apr 01 21:44:10 GMT 2025
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| Record UNII |
H94WRL71FP
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| Record Status |
Validated (UNII)
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admin on Tue Apr 01 21:44:10 GMT 2025 , Edited by admin on Tue Apr 01 21:44:10 GMT 2025
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TARGET->INVERSE AGONIST |
BINDING
IC50
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ACTIVE MOIETY |