General Information of the Compound
| Compound ID |
CP0885412
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| Compound Name |
(R,E)-N-[2-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethylamino)-2-oxoethyl]-2-cyano-3-(4-fluorophenyl)acrylamide
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| Formula |
C40H36FN7O3
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| Molecular Weight |
681.772
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C40H36FN7O3/c1-51-33-18-13-29(14-19-33)26-48-37(20-15-27-7-3-2-4-8-27)46-47-39(48)36(22-31-24-43-35-10-6-5-9-34(31)35)45-38(49)25-44-40(50)30(23-42)21-28-11-16-32(41)17-12-28/h2-14,16-19,21,24,36,43H,15,20,22,25-26H2,1H3,(H,44,50)(H,45,49)/b30-21+/t36-/m1/s1
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| InChIKey |
JFPKSSOROFTLKB-WQMHXSCVSA-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