Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C33H39N2O2 |
| Molecular Weight | 495.675 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 1 |
SHOW SMILES / InChI
SMILES
CC1=CC=C(C=C1)C2=CC=C3CCCC(=CC3=C2)C(=O)NC4=CC=C(C[N+](C)(C)C5CCOCC5)C=C4
InChI
InChIKey=XNHZXMPLVSJQFK-UHFFFAOYSA-O
InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
| Molecular Formula | C33H39N2O2 |
| Molecular Weight | 495.675 |
| Charge | 1 |
| Count |
|
| Stereochemistry | RACEMIC |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 11:13:55 UTC 2023
by
admin
on
Sat Dec 16 11:13:55 UTC 2023
|
| Record UNII |
RN3X97C29H
|
| Record Status |
Validated (UNII)
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| Record Version |
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-
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Common Name | English | ||
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Systematic Name | English |
| Code System | Code | Type | Description | ||
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DTXSID20180974
Created by
admin on Sat Dec 16 11:13:55 UTC 2023 , Edited by admin on Sat Dec 16 11:13:55 UTC 2023
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183790
Created by
admin on Sat Dec 16 11:13:55 UTC 2023 , Edited by admin on Sat Dec 16 11:13:55 UTC 2023
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RN3X97C29H
Created by
admin on Sat Dec 16 11:13:55 UTC 2023 , Edited by admin on Sat Dec 16 11:13:55 UTC 2023
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263765-56-6
Created by
admin on Sat Dec 16 11:13:55 UTC 2023 , Edited by admin on Sat Dec 16 11:13:55 UTC 2023
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PRIMARY |
| Related Record | Type | Details | ||
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TARGET -> INHIBITOR |
TAK-779 as an extremely potent antagonist of CCR5, which completely inhibited the binding of [125I]-RANTES to CHO/CCR5 cells at a concentration of 100 nM (Fig. (Fig.22C). Its 50% inhibitory concentration (IC50) for the binding was 1.4 nM.
BINDING
IC50
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SALT/SOLVATE -> PARENT | |||
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TARGET -> INHIBITOR |
TAK-779 completely inhibited R5 HIV-1 (Ba-L strain) replication in MAGI-CCR5 cells at a concentration of 32 nM. Its 50% and 90% effective concentrations (EC50 and EC90) were 1.2 and 5.7 nM, respectively. However, TAK-779 did not affect X4 HIV-1 (IIIB strain) replication at concentrations up to 20 μM.
BINDING
EC50
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| Related Record | Type | Details | ||
|---|---|---|---|---|
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ACTIVE MOIETY |
