General Information of the Compound
| Compound ID |
CP0907058
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| Compound Name |
(R,E)-N-[2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-cyano-3-(4-methoxyphenyl)-acrylamide
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| Formula |
C39H36N6O3
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| Molecular Weight |
636.756
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| Canonical SMILES |
COc1ccc(/C=C(\C#N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
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| InChI |
InChI=1S/C39H36N6O3/c1-47-32-17-12-28(13-18-32)22-30(24-40)39(46)42-36(23-31-25-41-35-11-7-6-10-34(31)35)38-44-43-37(21-16-27-8-4-3-5-9-27)45(38)26-29-14-19-33(48-2)20-15-29/h3-15,17-20,22,25,36,41H,16,21,23,26H2,1-2H3,(H,42,46)/b30-22+/t36-/m1/s1
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| InChIKey |
XWEWAYBVKOOEGG-YBQPEQHKSA-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