General Information of the Compound
| Compound ID |
CP0485413
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| Compound Name |
(R,E)-3-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
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| Structure |
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| Formula |
C26H26ClFN4O3
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| Molecular Weight |
496.97
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| Canonical SMILES |
CNc1c(Nc2cc(Cl)ccc2\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
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| InChI |
InChI=1S/C26H26ClFN4O3/c1-16-14-31(15-17-3-8-20(28)9-4-17)11-12-32(16)22(33)10-6-18-5-7-19(27)13-21(18)30-24-23(29-2)25(34)26(24)35/h3-10,13,16,29-30H,11-12,14-15H2,1-2H3/b10-6+/t16-/m1/s1
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| InChIKey |
SGTBGWQBBCGCKD-VGZDNEPHSA-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