General Information of the Compound
Compound ID |
CP0923332
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Compound Name |
(R,E)-N-(2-(1-(5-(2-(1H-Indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-Indol-3-yl)ethylamino)-2-oxoethyl)-2-cyano-3-(4-methoxyphenyl)acrylamide
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Formula |
C43H40N8O4
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Molecular Weight |
732.845
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Canonical SMILES |
COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3c[nH]c4ccccc34)n2Cc2ccc(OC)cc2)cc1
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InChI |
InChI=1S/C43H40N8O4/c1-54-33-16-11-28(12-17-33)21-31(23-44)43(53)47-26-41(52)48-39(22-32-25-46-38-10-6-4-8-36(32)38)42-50-49-40(51(42)27-29-13-18-34(55-2)19-14-29)20-15-30-24-45-37-9-5-3-7-35(30)37/h3-14,16-19,21,24-25,39,45-46H,15,20,22,26-27H2,1-2H3,(H,47,53)(H,48,52)/b31-21+/t39-/m1/s1
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InChIKey |
PRKNMNYIQWEIJB-AUJIMEPESA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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