General Information of the Compound
| Compound ID |
CP0943475
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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-(dimethylamino)phenyl)acrylamide
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| Formula |
C42H42N8O3
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| Molecular Weight |
706.851
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1
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| InChI |
InChI=1S/C42H42N8O3/c1-49(2)34-18-13-30(14-19-34)23-32(25-43)42(52)45-27-40(51)46-38(24-33-26-44-37-12-8-7-11-36(33)37)41-48-47-39(22-17-29-9-5-4-6-10-29)50(41)28-31-15-20-35(53-3)21-16-31/h4-16,18-21,23,26,38,44H,17,22,24,27-28H2,1-3H3,(H,45,52)(H,46,51)/b32-23+/t38-/m1/s1
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| InChIKey |
DFAJBEHUTREYIS-FOJUAHGCSA-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