General Information of the Compound
| Compound ID |
CP0557127
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| Compound Name |
(E)-3-(4-(4-(3-(diaminomethyleneamino)-2-methyl-3-oxoprop-1-enyl)-2,6-difluorophenoxy)phenylsulfonamido)propylphosphonic Acid
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| Structure |
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| Formula |
C20H23F2N4O7PS
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| Molecular Weight |
532.462
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCCP(O)(O)=O)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C20H23F2N4O7PS/c1-12(19(27)26-20(23)24)9-13-10-16(21)18(17(22)11-13)33-14-3-5-15(6-4-14)35(31,32)25-7-2-8-34(28,29)30/h3-6,9-11,25H,2,7-8H2,1H3,(H2,28,29,30)(H4,23,24,26,27)/b12-9+
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| InChIKey |
NTUHKHVNPPOCFP-FMIVXFBMSA-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