General Information of the Compound
| Compound ID |
CP0946942
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| Compound Name |
(R)-N-[3-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethylamino)-3-oxopropyl]-2-cyano-3-(4-methoxyphenyl)acrylamide
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| Formula |
C42H41N7O4
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| Molecular Weight |
707.835
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| Canonical SMILES |
COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
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| InChI |
InChI=1S/C42H41N7O4/c1-52-34-17-12-30(13-18-34)24-32(26-43)42(51)44-23-22-40(50)46-38(25-33-27-45-37-11-7-6-10-36(33)37)41-48-47-39(21-16-29-8-4-3-5-9-29)49(41)28-31-14-19-35(53-2)20-15-31/h3-15,17-20,24,27,38,45H,16,21-23,25,28H2,1-2H3,(H,44,51)(H,46,50)/b32-24+/t38-/m1/s1
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| InChIKey |
NSWALTCZHOQNQR-LYJBFAKLSA-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