General Information of the Compound
| Compound ID |
CP0459551
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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)benzyl)(methyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
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| Structure |
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| Formula |
C53H52ClN3O10
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| Molecular Weight |
926.463
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| Canonical SMILES |
CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)N(C)Cc3ccc(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/C53H52ClN3O10/c1-55(2)36-14-19-40-44(25-36)66-45-26-37(56(3)4)15-20-41(45)47(40)39-18-12-34(24-42(39)53(63)64)52(62)57(5)27-31-6-8-32(9-7-31)29-65-38-16-10-30(11-17-38)22-35-23-33(13-21-43(35)54)51-50(61)49(60)48(59)46(28-58)67-51/h6-21,23-26,46,48-51,58-61H,22,27-29H2,1-5H3/t46-,48-,49+,50-,51+/m1/s1
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| InChIKey |
NOXUECLAWDVXPL-YENFCHKLSA-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