General Information of the Compound
| Compound ID |
CP0444718
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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-aminocyclobut-3-ene-1,2-dione
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| Structure |
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| Formula |
C25H24ClFN4O3
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| Molecular Weight |
482.943
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| Canonical SMILES |
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
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| InChI |
InChI=1S/C25H24ClFN4O3/c1-15-13-30(14-16-2-7-19(27)8-3-16)10-11-31(15)21(32)9-5-17-4-6-18(26)12-20(17)29-23-22(28)24(33)25(23)34/h2-9,12,15,29H,10-11,13-14,28H2,1H3/b9-5+/t15-/m1/s1
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| InChIKey |
CDFCCOBGVDQLRB-FUVBFXSKSA-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