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=CC=C3OCOC3=C2)CC4=CC=C5OCOC5=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 |
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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
Sat Dec 16 13:55:52 GMT 2023
by
admin
on
Sat Dec 16 13:55:52 GMT 2023
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Record UNII |
H94WRL71FP
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Record Status |
Validated (UNII)
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Record Version |
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H94WRL71FP
Created by
admin on Sat Dec 16 13:55:52 GMT 2023 , Edited by admin on Sat Dec 16 13:55:52 GMT 2023
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TARGET->INVERSE AGONIST |
BINDING
IC50
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ACTIVE MOIETY |