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
TAK-779 is a selective antagonist of CCR5 receptor, which was initially developed by Takeda for the treatment of HIV infection. However, the development was terminated due to poor oral bioavailability. Also, TAK-779 demonstrated the ability to protect the brain against focal cerebral ischemia in mice.
Approval Year
Targets
| Primary Target | Pharmacology | Condition | Potency |
|---|---|---|---|
Target ID: P51681|||O14700|||O14708 Gene ID: 1234.0 Gene Symbol: CCR5 Target Organism: Homo sapiens (Human) |
1.1 nM [Ki] | ||
Target ID: CHEMBL274 |
1.4 nM [IC50] | ||
Target ID: CHEMBL4015 |
27.0 nM [IC50] | ||
Target ID: CHEMBL378 |
1.2 nM [EC50] |
Conditions
| Condition | Modality | Targets | Highest Phase | Product |
|---|---|---|---|---|
| Primary | Unknown Approved UseUnknown |
|||
| Primary | Unknown Approved UseUnknown |
Sample Use Guides
In a mouse model of ischemic brain injury, TAK-779 (25 or 250 ng in 5 uL) was administered by intracerebroventricular injection (1.0 mm lateral, 0.5 mm posterior, 3.0 mm ventral to bregma) at 10 minutes before MCA occlusion, or by intravenous injection (5 ug/100 uL per 20 g body weight).
Route of Administration:
Other
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DTXSID20180974
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183790
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RN3X97C29H
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263765-56-6
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ACTIVE MOIETY
SALT/SOLVATE (PARENT)
