Name: VTP50469 fumarate
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214315170
Cas No:2169919-29-1
常用名:VTP50469 fumarate
IUPAC:tris((2E)-but-2-enedioic acid); bis(5-fluoro-N,N-bis(propan-2-yl)-2-{[4-(7-{[(1r,4r)-4-methanesulfonamidocyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}benzamide)
IUPAC:tris((2E)-but-2-enedioic acid); bis(5-fluoro-N,N-bis(propan-2-yl)-2-{[4-(7-{[(1r,4r)-4-methanesulfonamidocyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}benzamide)
InChI key:DGSSIIRNGCQGQL-OQIJCFCCSA-N

分子式:C76H106F2N12O20S2
分子量:1609.86
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(C)(=O)=O)CC2.CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(C)(=O)=O)CC2
SMILES:OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(C)(=O)=O)CC2.CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(C)(=O)=O)CC2

VTP50469 fumarate is a highly selective and orally active inhibitor of Menin-MLL interaction (Ki: 104 pM), and has potently anti-leukemia activity.

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