Name: SB269652
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212673285
Cas No:215802-15-6
常用名:SB269652
IUPAC:N-[(1r,4r)-4-[2-(7-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
IUPAC:N-[(1r,4r)-4-[2-(7-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
InChI key:JGLGOAQPUQITLD-OGAOHHHESA-N

分子式:C27H30N4O
分子量:426.564
氢键供体数 (HBD):2
氢键受体数 (HBA):3
LogP:4.4897094
SMILES:O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3C2)C#N)CC1)c1cc2ccccc2[nH]1 |wU:3.2,wD:6.6,(-8,-7.7,;-9.34,-6.93,;-9.34,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;-4,-2.31,;-2.67,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;,-3.08,;5.33,-3.08,;6.67,-3.85,;-5.33,-4.62,;-6.67,-5.39,;-10.67,-7.7,;-12.08,-7.07,;-13.11,-8.22,;-14.65,-8.22,;-15.42,-9.55,;-14.65,-10.89,;-13.11,-10.89,;-12.34,-9.55,;-10.83,-9.23,)|
SMILES:O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3C2)C#N)CC1)c1cc2ccccc2[nH]1 |wU:3.2,wD:6.6,(-8,-7.7,;-9.34,-6.93,;-9.34,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-5.33,-3.08,;-4,-2.31,;-2.67,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;,-3.08,;5.33,-3.08,;6.67,-3.85,;-5.33,-4.62,;-6.67,-5.39,;-10.67,-7.7,;-12.08,-7.07,;-13.11,-8.22,;-14.65,-8.22,;-15.42,-9.55,;-14.65,-10.89,;-13.11,-10.89,;-12.34,-9.55,;-10.83,-9.23,)|

SB269652 is the first drug-like allosteric modulator of the dopamine D2 receptor.

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