General Information of the Compound
| Compound ID |
CP0455124
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| Compound Name |
5-(4-((4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)methyl)benzylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
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| Structure |
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| Formula |
C52H50ClN3O10
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| Molecular Weight |
912.436
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| Canonical SMILES |
CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCc3ccc(COc4ccc(Cc5cc(ccc5Cl)[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc3)c3ccc(cc3oc2c1)=[N+](C)C
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| InChI |
InChI=1S/C52H50ClN3O10/c1-55(2)35-13-18-39-43(24-35)65-44-25-36(56(3)4)14-19-40(44)46(39)38-17-11-33(23-41(38)52(62)63)51(61)54-26-30-5-7-31(8-6-30)28-64-37-15-9-29(10-16-37)21-34-22-32(12-20-42(34)53)50-49(60)48(59)47(58)45(27-57)66-50/h5-20,22-25,45,47-50,57-60H,21,26-28H2,1-4H3,(H-,54,61,62,63)/t45-,47-,48+,49-,50+/m1/s1
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| InChIKey |
MPPBRHDNZMSXRD-SMEAUXSGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound