General Information of the Compound
| Compound ID |
CP0946597
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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-(1H)pyrrol-2yl)acrylamide
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| Formula |
C38H36N8O3
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| Molecular Weight |
652.759
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc[nH]2)cc1
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| InChI |
InChI=1S/C38H36N8O3/c1-49-31-16-13-27(14-17-31)25-46-35(18-15-26-8-3-2-4-9-26)44-45-37(46)34(21-29-23-41-33-12-6-5-11-32(29)33)43-36(47)24-42-38(48)28(22-39)20-30-10-7-19-40-30/h2-14,16-17,19-20,23,34,40-41H,15,18,21,24-25H2,1H3,(H,42,48)(H,43,47)/b28-20+/t34-/m1/s1
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| InChIKey |
WIPSEHBEIXRYRO-TYHBVVQBSA-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