General Information of the Compound
| Compound ID |
CP0553916
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| Compound Name |
(R)-3-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
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| Structure |
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| Formula |
C26H28ClFN4O4
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| Molecular Weight |
514.985
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| Canonical SMILES |
CCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
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| InChI |
InChI=1S/C26H28ClFN4O4/c1-3-29-23-24(26(35)25(23)34)30-20-12-18(27)6-9-21(20)36-15-22(33)32-11-10-31(13-16(32)2)14-17-4-7-19(28)8-5-17/h4-9,12,16,29-30H,3,10-11,13-15H2,1-2H3/t16-/m1/s1
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| InChIKey |
LXFOWNJJENAEOQ-MRXNPFEDSA-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