General Information of the Compound
| Compound ID |
CP0875558
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| Compound Name |
(R,E)-N-[2-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-(2-morpholinoethyl)-4H-1,2,4-triazol-3-yl)ethylamino)-2-oxoethyl]-2-cyano-3-(4-(dimethylamino)phenyl)acrylamide
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| Formula |
C40H45N9O4
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| Molecular Weight |
715.859
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| Canonical SMILES |
COc1ccc(Cn2c(CCN3CCOCC3)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/C40H45N9O4/c1-47(2)32-12-8-28(9-13-32)22-30(24-41)40(51)43-26-38(50)44-36(23-31-25-42-35-7-5-4-6-34(31)35)39-46-45-37(16-17-48-18-20-53-21-19-48)49(39)27-29-10-14-33(52-3)15-11-29/h4-15,22,25,36,42H,16-21,23,26-27H2,1-3H3,(H,43,51)(H,44,50)/b30-22+/t36-/m1/s1
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| InChIKey |
HYTSWLBRBXHFHG-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