General Information of the Compound
| Compound ID |
CP0152540
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| Compound Name |
4-{1-Benzotriazol-1-yl-1-[4-(difluoro-phosphono-methyl)-benzyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-benzoic acid methyl ester
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| Structure |
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| Formula |
C31H27F4N3O8P2
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| Molecular Weight |
707.51
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| Canonical SMILES |
COC(=O)c1ccc(cc1)C(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
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| InChI |
InChI=1S/C31H27F4N3O8P2/c1-46-28(39)22-10-16-23(17-11-22)29(38-27-5-3-2-4-26(27)36-37-38,18-20-6-12-24(13-7-20)30(32,33)47(40,41)42)19-21-8-14-25(15-9-21)31(34,35)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45)
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| InChIKey |
CLRSCKINFSDJJY-UHFFFAOYSA-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