Name: XR9051
Rating: 5 (10 reviews)

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HIT ID:HIT212713952
Cas No:180422-22-4;762219-35-2
常用名:XR9051
IUPAC:N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-3-{[(2Z,5Z)-4-methyl-3,6-dioxo-5-(phenylmethylidene)piperazin-2-ylidene]methyl}benzamide
IUPAC:N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-3-{[(2Z,5Z)-4-methyl-3,6-dioxo-5-(phenylmethylidene)piperazin-2-ylidene]methyl}benzamide
InChI key:RTIZZWMBGKGLFO-YWQXDYITSA-N

分子式:C39H38N4O5
分子量:642.756
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:4.699954
SMILES:COc1cc2CCN(CCc3ccc(NC(=O)c4cccc(\C=c5/[nH]c(=O)\c(=C\c6ccccc6)n(C)c5=O)c4)cc3)Cc2cc1OC
SMILES:COc1cc2CCN(CCc3ccc(NC(=O)c4cccc(\C=c5/[nH]c(=O)\c(=C\c6ccccc6)n(C)c5=O)c4)cc3)Cc2cc1OC

XR9051 is as a potent modulator of P-glycoprotein (P-gp)-mediated multidrug resistance (MDR) following a synthetic chemistry programme based on a natural product lead compound. XR9051 was shown to be a potent inhibitor of the binding of the cytotoxic to P-glycoprotein (EC50 = 1.4 +/- 0.5 nM). XR9051 reverses the MDR phenotype through direct interaction with P-glycoprotein.

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