Name: ML753286
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212672571
Cas No:1699720-89-2
常用名:ML753286
IUPAC:(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC:(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
InChI key:XDVXQQDQFWVCAU-MZPVMMEZSA-N

分子式:C20H25N3O3
分子量:355.438
氢键供体数 (HBD):2
氢键受体数 (HBA):3
LogP:2.0899687
SMILES:[H][C@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O
SMILES:[H][C@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O

ML753286 has high permeability and low to medium clearance in rodent and human liver S9 fractions. ML753286 is an orally active and selective inhibitor of BCRP (IC50: 0.6 μM). It is also stable in plasma across species.

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