General Information of the Compound
| Compound ID |
CP0444717
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| Compound Name |
3-(4-{2-[(R)-4-(4-fluoro-benzyl)-2-methyl-piperazin-1-yl]-2-oxo-ethoxy}-biphenyl-3-ylamino)-4-methylamino-cyclobut-3-ene-1,2-dione
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| Structure |
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| Formula |
C31H31FN4O4
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| Molecular Weight |
542.611
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| Canonical SMILES |
CNc1c(Nc2cc(ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)-c2ccccc2)c(=O)c1=O
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| InChI |
InChI=1S/C31H31FN4O4/c1-20-17-35(18-21-8-11-24(32)12-9-21)14-15-36(20)27(37)19-40-26-13-10-23(22-6-4-3-5-7-22)16-25(26)34-29-28(33-2)30(38)31(29)39/h3-13,16,20,33-34H,14-15,17-19H2,1-2H3/t20-/m1/s1
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| InChIKey |
PVKKLIPSNABFRT-HXUWFJFHSA-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