General Information of the Compound
| Compound ID |
CP0910879
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-hydroxyphenyl)acrylamide
Show/Hide
|
||||||||||||||||||
| Formula |
C42H38N8O4
|
||||||||||||||||||
| Molecular Weight |
718.818
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H38N8O4/c1-54-33-17-12-28(13-18-33)26-50-39(19-14-29-23-44-36-8-4-2-6-34(29)36)48-49-41(50)38(21-31-24-45-37-9-5-3-7-35(31)37)47-40(52)25-46-42(53)30(22-43)20-27-10-15-32(51)16-11-27/h2-13,15-18,20,23-24,38,44-45,51H,14,19,21,25-26H2,1H3,(H,46,53)(H,47,52)/b30-20+/t38-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RPSWVYJBJOFOQX-BNVHBBAMSA-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