General Information of the Compound
| Compound ID |
CP0885413
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)indol-3-yl)acrylamide
Show/Hide
|
||||||||||||||||||
| Formula |
C42H38N8O3
|
||||||||||||||||||
| Molecular Weight |
702.819
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H38N8O3/c1-53-33-18-15-29(16-19-33)27-50-39(20-17-28-9-3-2-4-10-28)48-49-41(50)38(22-32-25-45-37-14-8-6-12-35(32)37)47-40(51)26-46-42(52)30(23-43)21-31-24-44-36-13-7-5-11-34(31)36/h2-16,18-19,21,24-25,38,44-45H,17,20,22,26-27H2,1H3,(H,46,52)(H,47,51)/b30-21+/t38-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZGKICVFGBMAMHX-VIKBILNGSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| 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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound