Name: Volasertib trihydrochloride
Rating: 5 (10 reviews)

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HIT ID:HIT214324198
Cas No:946161-17-7
常用名:Volasertib trihydrochloride
别名:伏拉塞替三盐酸盐, BI6727trihydrochloride
IUPAC:4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide trihydrochloride
IUPAC:4-{[(7R)-7-ethyl-5-methyl-6-oxo-8-(propan-2-yl)-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-[(1r,4r)-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]benzamide trihydrochloride
InChI key:JFEPFDDQDQBWIL-VCVQLDHKSA-N

分子式:C34H53Cl3N8O3
分子量:728.2
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cl.Cl.Cl.CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |wU:28.29,5.1,wD:25.22,(16.69,,;,-12.23,;4.18,-12.23,;-12.27,2.97,;-10.94,3.74,;-9.6,2.97,;-8.27,3.74,;-8.27,5.28,;-9.6,6.05,;-6.94,6.05,;-6.94,2.97,;-5.6,3.74,;-4.27,2.97,;-2.93,3.74,;-1.6,2.97,;-1.6,1.43,;-.27,.66,;1.07,1.43,;1.07,2.97,;-.27,3.74,;-.27,5.28,;1.07,6.05,;2.4,.66,;3.73,1.43,;2.4,-.88,;3.73,-1.65,;3.73,-3.19,;5.07,-3.96,;6.4,-3.19,;6.4,-1.65,;5.07,-.88,;7.74,-3.96,;9.07,-3.19,;10.4,-3.96,;10.4,-5.5,;11.74,-6.27,;11.74,-7.81,;12.51,-9.15,;10.97,-9.15,;9.07,-6.27,;7.74,-5.5,;-4.27,1.43,;-5.6,.66,;-6.94,1.43,;-8.27,.66,;-8.27,-.88,;-9.6,1.43,;-10.94,.66,)|
SMILES:Cl.Cl.Cl.CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |wU:28.29,5.1,wD:25.22,(16.69,,;,-12.23,;4.18,-12.23,;-12.27,2.97,;-10.94,3.74,;-9.6,2.97,;-8.27,3.74,;-8.27,5.28,;-9.6,6.05,;-6.94,6.05,;-6.94,2.97,;-5.6,3.74,;-4.27,2.97,;-2.93,3.74,;-1.6,2.97,;-1.6,1.43,;-.27,.66,;1.07,1.43,;1.07,2.97,;-.27,3.74,;-.27,5.28,;1.07,6.05,;2.4,.66,;3.73,1.43,;2.4,-.88,;3.73,-1.65,;3.73,-3.19,;5.07,-3.96,;6.4,-3.19,;6.4,-1.65,;5.07,-.88,;7.74,-3.96,;9.07,-3.19,;10.4,-3.96,;10.4,-5.5,;11.74,-6.27,;11.74,-7.81,;12.51,-9.15,;10.97,-9.15,;9.07,-6.27,;7.74,-5.5,;-4.27,1.43,;-5.6,.66,;-6.94,1.43,;-8.27,.66,;-8.27,-.88,;-9.6,1.43,;-10.94,.66,)|

Volasertib (BI 6727) trihydrochloride is a dihydropteridinone derivative that exhibits potent and selective inhibition of Polo-like kinase 1 (PLK1), PLK2, and PLK3. It acts as an orally active ATP-competitive inhibitor with an IC50 of 0.87 nM against PLK1. Additionally, Volasertib trihydrochloride demonstrates IC50 values of 5 nM and 56 nM against PLK2 and PLK3, respectively. Its mechanism of action includes inducing mitotic arrest and apoptosis. Furthermore, Volasertib trihydrochloride has been shown to possess significant antitumor activity in various cancer models.

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